99-42-3

• 常用中文名：3-硝基-4-羟基苯甲酸甲酯
• 常用英文名：Methyl 3-nitro-4-hydroxybenzoate
• CAS号：99-42-3
• 分子式：C₈H₇NO₅
• 分子量：197.14500
• 相关类别： 原料药 呼吸系统用药 平喘药
• 发布时间：2018-09-16 08:44:30
• 更新时间：2024-01-07 19:00:45

名称

• 中文名: 4-羟基-3-硝基苯甲酸甲酯
• 英文名: Methyl 4-hydroxy-3-nitrobenzoate
• 中文别名: 3-硝基-4-羟基苯甲酸甲酯
• 英文别名: methyl 4-hydroxy-3-nitrobenzoate; MFCD00014695; EINECS 202-755-3

物化性质

• 密度: 1.432 g/cm3
• 沸点: 311.1ºC at 760 mmHg
• 熔点: 74-76°C
• 分子式: C₈H₇NO₅
• 分子量: 197.14500
• 闪点: 141.9ºC
• 精确质量: 197.03200
• PSA: 92.35000
• LogP: 1.61020
• 储存条件: 储存于阴凉、干燥、通风的专用爆炸品库房。远离火种、热源。应与氧化剂分开存放，切忌混储。采用防爆型照明、通风设施。禁止使用易产生 火花的机械设备和工具。储区应备有合适的材料收容泄漏物。
• 稳定性:

  避免与强氧化剂接触。

• 计算化学:

  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:5

  4.可旋转化学键数量:2

  5.互变异构体数量:6

  6.拓扑分子极性表面积92.4

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:236

  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：晶体状粉末。

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：74-76

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC, 27mmHg）：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,ºC）：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：未确定

MSDS

Material Safety Data Sheet Section1. Identification of the substance Methyl 4-hydroxy-3-nitrobenzoate Product Name: Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation P261:Avoid breathing dust/fume/gas/mist/vapours/spray Wear protective gloves/protective clothing/eye protection/face protection P280: P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing P304+P340:IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing P405:Store locked up Section3. Composition/information on ingredients. Methyl 4-hydroxy-3-nitrobenzoate Ingredient name: CAS number:99-42-3 Section4. First aid measures Immediately wash skin with copious amounts of water for at least 15 minutes while removing Skin contact: contaminated clothing and shoes. If irritation persists, seek medical attention. Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Ingestion: Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Not specified Appearance: Boiling point:No data Melting point:No data Flash point:No data Density:No data Molecular formula:C8H7NO5 Molecular weight:197.1 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 急性毒性：大鼠经口LDL 0 ：2500mg/kg； 大鼠皮肤接触 LD50 ： >2 mg/kg ； 生态学数据: 该物质对水有稍微的危害。 CHEMICAL IDENTIFICATION RTECS NUMBER : DH2528400 CHEMICAL NAME : Benzoic acid, 4-hydroxy-3-nitro-, methyl ester CAS REGISTRY NUMBER : 99-42-3 BEILSTEIN REFERENCE NO. : 2115197 LAST UPDATED : 199710 DATA ITEMS CITED : 4 MOLECULAR FORMULA : C8-H7-N-O5 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2500 mg/kg TOXIC EFFECTS : Gastrointestinal - ulceration or bleeding from stomach REFERENCE : EPASR* United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401 M St., SW, Washington, DC 20460) History unknown. Volume(issue)/page/year: 8EHQ-0287-0657S TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >2 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : EPASR* United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401 M St., SW, Washington, DC 20460) History unknown. Volume(issue)/page/year: 8EHQ-0287-0657S

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• RTECS号: DH2528400
• 海关编码: 2918290000

合成路线

67-56-1 616-82-0 ~99% 99-42-3

文献：Nakamura, Hiroyuki; Yasui, Yuka; Ban, Hyun Seung Journal of Organometallic Chemistry, 2013 , vol. 747, p. 189 - 194

616-82-0 144-55-8 ~65% 99-42-3

文献：Yoshitomi Pharmaceuticals Industries, Ltd. Patent: US6080738 A1, 2000 ; US 6080738 A

616-82-0 ~% 99-42-3

文献：US2008/305169 A1, ;

7664-93-9 616-82-0 ~% 99-42-3

文献：US6030952 A1, ;

616-82-0 420-37-1 ~82% 99-42-3

文献：Sun, Aiming; Prussia, Andrew; Zhan, Weiqiang; Murray, Ernest E.; Doyle, Joshua; Cheng, Li-Ting; Yoon, Jeong-Joong; Radchenko, Eugene V.; Palyulin, Vladimir A.; Compans, Richard W.; Liotta, Dennis C.; Plemper, Richard K.; Snyder, James P. Journal of Medicinal Chemistry, 2006 , vol. 49, # 17 p. 5080 - 5092

616-82-0 107-06-2 ~% 99-42-3 59691-16-6

文献：US3952058 A1, ;

99-76-3 ~% 2150-43-8 99-42-3

文献：Tetrahedron Letters, , vol. 40, # 38 p. 6933 - 6937

99-76-3 ~90% 99-42-3

文献：Rajagopal; Srinivasan Synthetic Communications, 2003 , vol. 33, # 6 p. 961 - 966

上下游产品

上游产品  7
67-56-1 616-82-0 144-55-8 99-76-3
7664-93-9 420-37-1 107-06-2
下游产品  10
40258-72-8 260249-10-3 758684-29-6 536-25-4
136663-21-3 1571-72-8 202195-67-3 120629-58-5
70382-03-5 663625-64-7

海关

海关编码	2918290000
中文概述	2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	R.进口食品卫生监督检验 S.出口食品卫生监督检验
Summary	HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%