3-氨基苯磺酰胺

3-氨基苯磺酰胺 基本信息
CAS号 98-18-0 分子式 C6H8N2O2S
分子量 172.20500 精确质量 　172.03100
PSA 　94.56000 LogP 　2.27850
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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 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：
98-18-0
分子式：
C6H8N2O2S
分子量：
172.20500
中文名称：
3-氨基苯磺酰胺
英文名称：
3-Aminobenzenesulfonamide
中文别名：
3-氨基苯磺酰胺;
3-氨基苯-1-磺酰胺;
3-氨基苯磺胺
英文别名：
3-Aminobenzenesulfonamide;
Benzenesulfonamide,3-amino;
m-Aminobenzenesulfonamide;
Benzenesulfonamide,m-amino;
Metanilamide;
METANILAMIDE;
3-AMINO BENZENESULFONAMIDE;
aniline-3-sulfonic acid amide;
3-Amino-benzenesulfonamide;
3-AMINOBENZOL-1-SULFONAMID;
Metaniilamide;
m-Aminobenzenesulphonamide;
3-Aminobenzenesulphonamide;
3-aminobenzene-1-sulfonamide;
M-AMINOBENZENESULFONAMIDE;
3-aminobenzenesulphonamide;
BENZENESULFONAMIDE,3-AMINO-;
m-Sulfamoylaniline
精确分子量/精确质量：
172.03100
极性分子表面积/PSA：
94.56000
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：
MFCD00035781
EINECS：
202-646-0
PubChem：
24858807
InChI：
InChI=1/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

生产制备方法及用途展开↓

制备方法

用作有机合成中间体。

用途简介

用途

用作有机合成中间体。

物化性质展开↓

密度：
1.427 g/cm3
熔点：
139 °C
沸点：
420.7ºC at 760 mmHg
闪点：
208.3ºC
折射率：
1.627
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。保持容器密封。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
稳定性相关：

避免与氧化剂接触。

其它信息：

1.      性状：固体 。

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）：139

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, 40ºC）：未确定

12.   饱和蒸气压（kPa, 20ºC）：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：
2935009090
危险类别码：
R36/37/38
安全说明：
S24/25
RTECS号：
OY2200000
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

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    3-硝基苯磺酰胺

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    ~90%

  • 98-18-0

    3-氨基苯磺酰胺

  • 3887-48-7

    3-氨基苯磺酰氟，盐酸盐

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  • 98-18-0

    3-氨基苯磺酰胺

  • 127-68-4

    3-硝基苯磺酸钠

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  • 98-18-0

    3-氨基苯磺酰胺

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OY2200000
CHEMICAL NAME :
Metanilamide
CAS REGISTRY NUMBER :
98-18-0
BEILSTEIN REFERENCE NO. :
0511851
LAST UPDATED :
199709
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C6-H8-N2-O2-S
MOLECULAR WEIGHT :
172.22
WISWESSER LINE NOTATION :
ZSWR CZ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
QJPPAL Quarterly Journal of Pharmacy & Pharmacology. (London, UK) V.2-21, 1929-48. For publisher information, see JPPMAB. Volume(issue)/page/year: 10,319,1937 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 81890 No. of Facilities: 28 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 308 (estimated)
毒理学数据：

 急性毒性：小鼠经口LDLo：4500 mg/kg；

生态数据：

该物质对水有稍微的危害。

MSDS 展开↓

Name: 3-Aminobenzene-1-sulfonamide 97% Material Safety Data Sheet
Synonym:
CAS: 98-18-0
Section 1 - Chemical Product   MSDS Name:3-Aminobenzene-1-sulfonamide 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
98-18-0 3-Aminobenzene-1-sulfonamide 97% 202-646-0
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.
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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 98-18-0: Personal Protective Equipment Eyes: Not available.
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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 140 deg C
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: C6H8N2O2S
Molecular Weight: 172
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to air.
Incompatibilities with Other Materials:
Acids, oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide, ammonia.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 98-18-0: OY2200000 LD50/LC50:
Not available.
Carcinogenicity:
3-Aminobenzene-1-sulfonamide - 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
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 98-18-0: 1
Canada
CAS# 98-18-0 is listed on Canada's NDSL List.
CAS# 98-18-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 98-18-0 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：2935009090

概述：
2935009090 其他磺（酰）胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:35.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2935009090 other sulphonamides VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:35.0%

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：42.80

2、   摩尔体积（cm3/mol）：120.6

3、   等张比容（90.2K）：340.9

4、   表面张力（dyne/cm）：63.7

5、   介电常数：

6、   偶极距（10-24cm3）：

7、 极化率：16.97

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:2

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94.6

7.重原子数量:11

8.表面电荷:0

9.复杂度:219

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

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