98-18-0

• 常用中文名：3-氨基苯磺酰胺
• 常用英文名：3-Aminobenzenesulfonamide
• CAS号：98-18-0
• 分子式：C₆H₈N₂O₂S
• 分子量：172.205
• 相关类别： 原料药 人工合成抗感染类药 磺胺类药及增效剂
• 发布时间：2018-09-27 11:07:41
• 更新时间：2024-01-06 10:16:42
• 【用途一】
  用作有机合成中间体

名称

• 中文名: 3-氨基苯磺酰胺
• 英文名: 3-Aminobenzenesulfonamide
• 中文别名: 3-氨基苯-1-磺酰胺; 3-氨基苯磺胺
• 英文别名: m-Aminobenzenesulphonamide; aniline-3-sulfonic acid amide; Metaniilamide; 3-aminobenzene-1-sulfonamide; 3-Aminobenzenesulphonamide; MFCD00035781; m-Sulfamoylaniline; 3-Amino-benzenesulfonamide; EINECS 202-646-0; m-Aminobenzenesulfonamide; 3-Aminobenzenesulfonamide; Metanilamide; Benzenesulfonamide, 3-amino-; 3-AMINOBENZOL-1-SULFONAMID; BENZENESULFONAMIDE,3-AMINO-; Benzenesulfonamide,m-amino; m-Amino benzene sulfonanilide; Benzenesulfonamide,3-amino; 3-AMINO BENZENESULFONAMIDE

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 420.7±47.0 °C at 760 mmHg
• 熔点: 139 °C
• 分子式: C₆H₈N₂O₂S
• 分子量: 172.205
• 闪点: 208.3±29.3 °C
• 精确质量: 172.030655
• PSA: 94.56000
• LogP: -1.20
• 外观性状: 固体;White to Light red to Green powder to crystalline
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.628
• 储存条件: 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 材。储区应备有泄漏应急处理设备和合适的收容材料。
• 稳定性:

  避免与氧化剂接触。

• 水溶解性: 水溶性：实际上不溶；水溶解度：8 g/l 25 °C；可溶于：乙醇,丙酮；不溶：氯仿,苯,乙醚
• 分子结构:

  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:

  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

• 更多:

  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

MSDS

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

毒性和生态

毒理学数据: 急性毒性：小鼠经口LDLo：4500 mg/kg； 生态学数据: 该物质对水有稍微的危害。 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)

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S24/25
• 危险品运输编码: NONH for all modes of transport
• RTECS号: OY2200000
• 海关编码: 2935009090

合成路线

121-52-8 ~90% 98-18-0

文献：THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH Patent: WO2009/39553 A1, 2009 ; Location in patent: Page/Page column 58-59 ;

121-51-7 ~% 98-18-0

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 17, # 1 p. 28 - 33

127-68-4 ~% 98-18-0

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 17, # 1 p. 28 - 33

3887-48-7 ~% 98-18-0

文献：European Journal of Medicinal Chemistry, , vol. 33, # 2 p. 83 - 93

上下游产品

上游产品  4
121-52-8 121-51-7 127-68-4 3887-48-7
下游产品  3
3588-76-9 20759-40-4 63935-19-3

海关

海关编码	2935009090
中文概述	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
Summary	2935009090 other sulphonamides VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:35.0%