2-氨基-4-硝基苯甲醚

2-氨基-4-硝基苯甲醚 基本信息
CAS号 99-59-2 分子式 C7H8N2O3
分子量 168.15000 精确质量 　168.05300
PSA 　81.07000 LogP 　2.29000
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
99-59-2
分子式：
C7H8N2O3
分子量：
168.15000
中文名称：
2-氨基-4-硝基苯甲醚
英文名称：
2-methoxy-5-nitroaniline
中文别名：
2-氨基-4-硝基苯甲醚;
2-氨基-4-硝基茴香醚;
2-甲氧基-5-硝基苯胺;
5-硝基邻甲氧基苯胺;
粗色基R;
大红色基R;
5-硝基邻茴香胺;
邻氨基对硝基苯甲醚
英文别名：
2-methoxy-5-nitroaniline;
2-Methoxy-5-nitroaniline
精确分子量/精确质量：
168.05300
极性分子表面积/PSA：
81.07000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00007261
EINECS：
202-770-5
PubChem：
24849912
BRN：
879620
InChI：
InChI=1/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3

生产制备方法及用途展开↓

制备方法

由2,4-二硝基氯苯经甲氧基化、还原而得。1.甲氧基化将熔融的2,4-二硝基氯苯加入反应锅,再加入甲醇。加热至40℃左右,在4h内先快后慢地加入30%氢氧化钠溶液,温度控制在58-60℃。反应至酚酞试纸对料液显橘红色时为终点,得2,4-二硝基苯甲醚,收率为95%。2.还原将上述甲氧基化生成物冷至30℃,在4h内先快后慢地加入18%的二硫化钠溶液,反应温度从30℃逐度上升至50℃。加完后在50-55℃保温半小时。反应完成后冷却至20℃,压滤、洗涤、干燥,得2-甲氧基-5-硝基苯胺。收率为76%。

合成制备方法

由2,4-二硝基氯苯经甲氧基化、还原而得。1.甲氧基化将熔融的2,4-二硝基氯苯加入反应锅，再加入甲醇。加热至40℃左右，在4h内先快后慢地加入30%氢氧化钠溶液，温度控制在58-60℃。反应至酚酞试纸对料液显橘红色时为终点，得2,4-二硝基苯甲醚，收率为95%。2.还原将上述甲氧基化生成物冷至30℃，在4h内先快后慢地加入18%的二硫化钠溶液，反应温度从30℃逐度上升至50℃。加完后在50-55℃保温半小时。反应完成后冷却至20℃，压滤、洗涤、干燥，得2-甲氧基-5-硝基苯胺。收率为76%。

用途简介

用作染料、颜料及有机合成中间体

用途

用作染料、颜料及有机合成中间体

物化性质展开↓

外观与性状：
橙色至棕色粉末
密度：
1.2068
熔点：
117-119 °C(lit.)
沸点：
351.8ºC at 760mmHg
闪点：
166.6ºC
水溶解性：
Slightly soluble.
存储条件/存储方法：

储存于阴凉、通风的库房。远离火种、热源。防止阳光直射。包装密封。应与氧化剂分开存放，切忌混储。配备相应品种和数量的消防器材。储
稳定性相关：

避免与强氧化剂接触。

其它信息：

1.      性状：橙红色针状晶体。

2.      密度（g/mL,20℃）：1.2068

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：117-119 

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC, kPa）：未确定

7.      折射率：未确定

8.      闪点（ºC）：未确定

9.      比旋光度（º）：未确定

10.   自燃点或引燃温度（ºC）: 未确定

11.   蒸气压（mmHg,20.2ºC）：未确定

12.   饱和蒸气压（kPa, ºC）：未确定

13.   燃烧热（KJ/mol）：未确定

14.   临界温度（ºC）：未确定

15.   临界压力（KPa）：未确定

16.   油水（辛醇/水）分配系数的对数值：未确定

17.   爆炸上限（%,V/V）：未确定

18.   爆炸下限（%,V/V）：未确定

19.   溶解性：易溶于丙酮、甲醇、乙醇、苯、乙酸乙酯等。不溶于石油醚。

安全信息展开↓

包装等级：
I; II; III
风险类别：
6.1
海关代码：
2922299090
WGK_Germany：
2
德国有关水污染物质的分类清单
危险类别码：
R20/21/22
安全说明：
S26-S36-S45-S36/37
RTECS号：
BZ7175000
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：
Xn:Harmful;

合成路线查看所有的合成路线

  • 136833-44-8

    2-nitro-4-amino-5-methoxybenzoic acid

  • →

    ~91%

  • 99-59-2

    2-氨基-4-硝基苯甲醚

  • 119-27-7

    2,4-二硝基苯甲醚

  • →

    ~85%

  • 99-59-2

    2-氨基-4-硝基苯甲醚

  • 90-04-0

    邻甲氧基苯胺

  • →

    ~77%

  • 99-59-2

    2-氨基-4-硝基苯甲醚

化学图谱

  1. 2-氨基-4-硝基苯甲醚质谱(MS)

  2. 2-氨基-4-硝基苯甲醚核磁图(13CNMR)

  3. 2-氨基-4-硝基苯甲醚核磁图(1HNMR)

  4. 2-氨基-4-硝基苯甲醚红外图谱(IR1)

  5. 2-氨基-4-硝基苯甲醚红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
BZ7175000
CHEMICAL NAME :
o-Anisidine, 5-nitro-
CAS REGISTRY NUMBER :
99-59-2
BEILSTEIN REFERENCE NO. :
0879620
LAST UPDATED :
199710
DATA ITEMS CITED :
23
MOLECULAR FORMULA :
C7-H8-N2-O3
MOLECULAR WEIGHT :
168.17
WISWESSER LINE NOTATION :
WNR CZ DO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1060 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
13500 mg/kg/30D-I
TOXIC EFFECTS :
Liver - liver function tests impaired Liver - changes in liver weight Blood - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
109 gm/kg/78W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Ear) - effect, not otherwise specified Skin and Appendages - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
413 gm/kg/78W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
524 gm/kg/78W-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
218 gm/kg/78W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Ear) - effect, not otherwise specified Skin and Appendages - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4368 gm/kg/78W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3444 gm/kg/78W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2184 gm/kg/78W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Endocrine - tumors Skin and Appendages - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4368 gm/kg/78W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Endocrine - tumors Skin and Appendages - tumors

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
1 umol/plate
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 58,11,1978 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 27,133,1982 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 27,133,1982 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-FINLAND;Carcinogen JAN 1993 OEL-RUSSIA:STEL 1 mg/m3;Skin JAN 1993
毒理学数据：

1、    急性毒性：大鼠经口LD5O：2250mg/kg

              小鼠经口LD5O：1060mg/kg

生态数据：

该物质对水有稍微的危害。

MSDS 展开↓

Name: 2-Methoxy-5-nitroaniline 99% Material Safety Data Sheet
Synonym: 5-Nitro-o-anisidine; 3-Amino-4-Methoxynitrobenzene; 3-Nitro-6-Methoxyaniline
CAS: 99-59-2
Section 1 - Chemical Product   MSDS Name:2-Methoxy-5-nitroaniline 99% Material Safety Data Sheet
Synonym:5-Nitro-o-anisidine; 3-Amino-4-Methoxynitrobenzene; 3-Nitro-6-Methoxyaniline
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
99-59-2 2-Methoxy-5-nitroaniline 99.0 202-770-5
Hazard Symbols: T+
Risk Phrases: 26/27/28 33
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Very toxic by inhalation, in contact with skin and if swallowed.
Danger of cumulative effects.Moisture sensitive.
Potential Health Effects
Eye:
Dust may cause mechanical irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation.
Chronic:
May cause cancer according to animal studies.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.
Antidote: None reported.
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Combustible material; may burn but does not ignite readily.
Extinguishing Media:
Water or foam may cause frothing. Use foam, dry chemical, or carbon dioxide.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use only in a well-ventilated area.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 99-59-2: Russia: 1 mg/m3 TWA Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: orange to brown
Odor: None reported.
pH: Not available.
Vapor Pressure: 1.3104 mm Hg @25C
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 117.0 - 119.0 deg C
Autoignition Temperature: Not available.
Flash Point: 200 deg C ( 392.00 deg F)
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature: 200 deg C
Solubility in water: 2206 mg/L @25C
Specific Gravity/Density: 1.207 @156C
Molecular Formula: C7H8N2O3
Molecular Weight: 168.15
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, acid chlorides, acid anhydrides, chloroformates, liquid anisidine.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 99-59-2: BZ7175000 LD50/LC50:
CAS# 99-59-2: Oral, mouse: LD50 = 1060 mg/kg; Oral, rabbit: LD50 = 1 gm/kg; Oral, rat: LD50 = 2250 mg/kg.
Carcinogenicity:
2-Methoxy-5-nitroaniline - California: carcinogen, initial date 10/1/89 Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
  Other No information available.
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T+
Risk Phrases:
R 26/27/28 Very toxic by inhalation, in contact with
skin and if swallowed.
R 33 Danger of cumulative effects.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 99-59-2: No information available.
Canada
CAS# 99-59-2 is listed on Canada's NDSL List.
CAS# 99-59-2 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 99-59-2 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2922299090

概述：
2922299090. 其他氨基(萘酚、酚)及醚、酯〔包括它们的盐, 但含有一种以上含氧基的除外〕. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary：
2922299090. other amino-naphthols and other amino-phenols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：43.71

2、   摩尔体积（cm3/mol）：127.5

3、   等张比容（90.2K）：345.2

4、   表面张力（dyne/cm）：53.6

5、   介电常数：

6、   偶极距（10-24cm3）：

7、 极化率：17.32

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积81.1

7.重原子数量:12

8.表面电荷:0

9.复杂度:169

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

上下游相关产品

上游产品

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  • 119-27-7

    2,4-二硝基苯甲醚

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    邻甲氧基苯胺

  • 136833-44-8

    2-nitro-4-amino-5-methoxybenzoic acid

  • 100-17-4

    4-硝基苯甲醚

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下游产品

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  • 4920-79-0

    2-氯-4-硝基苯甲醚

  • 149686-06-6

    2-Methoxy-5-nitroformanilide

  • 26021-21-6

    N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(2-hydroxyethylamino)-4-methoxyphenyl]acetamide

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