对氨基苯甲醚-3-磺酸

对氨基苯甲醚-3-磺酸 基本信息
CAS号 13244-33-2 分子式 C7H9NO4S
分子量 203.21600 精确质量  203.02500
PSA  98.00000 LogP  2.18610

基本信息 展开↓

CAS号:
13244-33-2
3D弹球模型:
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分子式:
C7H9NO4S
分子量:
203.21600
中文名称:
对氨基苯甲醚-3-磺酸
英文名称:
p-Anisidine-3-sulfonic acid
中文别名:
对氨基苯甲醚-3-磺酸;
2-氨基-5-甲氧基苯磺酸;
4-甲氧基苯胺-2-磺酸;
4-氨基苯甲醚-3-磺酸;
对茴香胺-2-磺酸
英文别名:
p-Anisidine-3-sulfonic acid;
2-amino-5-methoxybenzenesulfonic acid;
4-Methoxyaniline-2-sulfonic Acid;
2-Amino-5-methoxybenzenesulfonic Acid;
4-Aminoanisole-3-sulfonic Acid;
p-Anisidine-2-sulfonic Acid
精确分子量/精确质量:
203.02500
极性分子表面积/PSA:
98.00000
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:
MFCD00035804
EINECS:
236-224-2
InChI:
InChI=1/C7H9NO4S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)/p-1

生产制备方法及用途展开↓

制备方法


用作酸性、活性、间接染料中间体

用途简介


用途


用作酸性、活性、间接染料中间体

直接红8224243,直接混纺大红D-GLN,活性红82223343等染料的中间体。

物化性质展开↓

外观与性状:
橙色至红色粉末
密度:
1.467g/cm3
熔点:
314-318ºC
其它信息:

1.        性状:米白色粉末

2.        密度(g/mL,25):未确定

3.        相对蒸汽密度(g/mL,空气=1):未确定

4.        熔点(ºC):314-318

5.        沸点(ºC,常压):未确定

6.        沸点(ºC41mmHg):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(20ºC):未确定

12.     饱和蒸气压(kPa,60ºC):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:未确定

安全信息展开↓

海关代码:
2922299090
危险类别码:
R36/37/38
安全说明:
S37/39-S26
RTECS号:
DB4950000
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。
:
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 1190954-82-5

    2-(2,2-dimethylpropionylamino)-5-methoxy-benzenesulfonic acid

  • ~96%

  • 13244-33-2

    对氨基苯甲醚-3-磺酸

  • 2942-13-4

    6-甲氧基苯并噻唑

  • ~95%

  • 13244-33-2

    对氨基苯甲醚-3-磺酸

  • 100-17-4

    4-硝基苯甲醚

  • 13244-33-2

    对氨基苯甲醚-3-磺酸

化学图谱

  1. 对氨基苯甲醚-3-磺酸质谱(MS)

  2. 对氨基苯甲醚-3-磺酸红外图谱(IR1)

  3. 对氨基苯甲醚-3-磺酸红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DB4950000
CHEMICAL NAME :
Benzenesulfonic acid, 2-amino-5-methoxy-
CAS REGISTRY NUMBER :
13244-33-2
BEILSTEIN REFERENCE NO. :
3284409
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C7-H9-N-O4-S
MOLECULAR WEIGHT :
203.23
WISWESSER LINE NOTATION :
WSQR BZ EO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,1055,1986
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,1055,1986 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
10 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,1055,1986
毒理学数据:

1.        急性毒性:大鼠口服LD5010gm/kg

2.        皮肤眼睛刺激数据:兔子皮肤标准刺激测试:500 mg/24HREACTION SEVERITY : Mild;兔子眼睛标准刺激测试:500 mg/24HREACTION SEVERITY : Mild

MSDS 展开↓

Name: 2-Amino-5-Methoxybenzenesulfonic Acid 98% Material Safety Data Sheet
Synonym: 4-Aminoanisole-3-Sulfonic Acid; 4-Methoxy-2-Sulfoaniline
CAS: 13244-33-2
Section 1 - Chemical Product   MSDS Name:2-Amino-5-Methoxybenzenesulfonic Acid 98% Material Safety Data Sheet
Synonym:4-Aminoanisole-3-Sulfonic Acid; 4-Methoxy-2-Sulfoaniline

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13244-33-2 2-Amino-5-Methoxybenzenesulfonic Acid 98% 236-224-2
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause methemoglobinemia, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), convulsions, and death.
Inhalation:
Causes respiratory tract irritation. May cause methemoglobinemia, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), convulsions, tachycardia, dyspnea (labored breathing), and death. Inhalation may be fatal as a result of spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. May cause burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting. Can produce delayed pulmonary edema.
Chronic:
May cause methemoglobinemia, which is characterized by chocolate-brown colored blood, headache, weakness, dizziness, breath shortness, cyanosis (bluish skin due to deficient oxygenation of blood), rapid heart rate, unconsciousness and possible death. Effects may be delayed.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively. For methemoglobinemia, administer oxygen alone or with Methylene Blue depending on the methemoglobin concentration in the blood.
Antidote: Methylene blue, alone or in combination with oxygen is indicated as a treatment in nitrite induced methemoglobinemia.

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13244-33-2: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H9NO4S
Molecular Weight: 203.1273

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13244-33-2: DB4950000 LD50/LC50:
CAS# 13244-33-2: Draize test, rabbit, eye: 500 mg/24H Mild; Draize test, rabbit, skin: 500 mg/24H Mild; Oral, rat: LD50 = 10 gm/kg.
Carcinogenicity:
2-Amino-5-Methoxybenzenesulfonic Acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 13244-33-2: 1
Canada
CAS# 13244-33-2 is listed on Canada's NDSL List.
CAS# 13244-33-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13244-33-2 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:47.08

2、   摩尔体积(m3/mol):138.4

3、   等张比容(90.2K):386.8

4、   表面张力(dyne/cm):60.85

5、   极化率10-24cm3):18.66

计算化学数据


1、   疏水参数计算参考值(XlogP):0.4

2、   氢键供体数量:1

3、   氢键受体数量:5

4、   可旋转化学键数量:1

5、   拓扑分子极性表面积(TPSA):92.5

6、   重原子数量:13

7、   表面电荷:-1

8、   复杂度:245

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

上下游相关产品

上游产品

更多
  • 2942-13-4

    6-甲氧基苯并噻唑

  • 1190954-82-5

    2-(2,2-dimethylpropionylamino)-5-methoxy-benzenesulfonic acid

  • 56619-94-4

    N-(4-Methoxyphenyl)pivalamide

  • 104-94-9

    对氨基苯甲醚

  • 100-17-4

    4-硝基苯甲醚

下游产品

更多
  • 2835-05-4

    2-amino-5-hydroxybenzenesulfonic acid

  • 40567-33-7

    4-Methoxy-2-sulfobenzoic acid

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