3-Methylbenzoic Acid 间甲苯甲酸

CAS 99-04-7 MFCD00002523

化学结构图

99-04-7
SMILES: Cc1cccc(C(=O)O)c1

化学属性

Mol. FormulaC8H8O2
Mol. Weight136.15
Density1.054
Boiling Point263.8°C at 760 mmHg
Melting Point108-112°C
Flash Point120°C
TSCAYes
Solubility<0.1 G/100 ML AT 19 ºC
Stability对湿度敏感
Refractive index1.509

别名和识别编码

Chemical Name3-Methylbenzoic Acid
MDL NumberMFCD00002523
CAS Number99-04-7
EC Number202-723-9
Beilstein Registry Number970526
Synonym 3-Methylbenzoic acid {LY} 3-Methylbenzoic acid {} {LY} 3-Methylbenzoic acid {} {} {LY} 3-Methylbenzoic acid {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Methylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {}
PubChem Substance ID7418
Merck Number9535
Chemical Name Translation间甲苯甲酸
Reaxys-RN970526
Wiswesser Line NotationQVR C1
LabNetwork Molecule IDLN00195083
InChIInChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
Canonical SMILESO=C(C1=CC=CC(C)=C1)O
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分类

  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; carboxylic acid; 1fragment
  • {SNA} Building Blocks, C8, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks

产品应用

  • 可作药物甲苯二乙胺的中间体及农药杀菌剂、杀虫剂、避蚊胺。

相关文献及参考

  • Short: II/27B
  • Beilstein:9,475
  • Short: II/27C

安全信息

Signal word Warning
GHS Symbol
WGK Germany3
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛，皮肤或衣服。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P273 Avoid release to the environment. 避免释放到环境中。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P301+P312+P330
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P332+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H302 Harmful if swallowed 吞食有害
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
RTECSXU1200000
Hazard Codes Xn
Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 562 mg/kg
TOXIC EFFECTS :
   Behavioral - rigidity (including catalepsy)
   Behavioral - muscle contraction or spasticity
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 11,1020,1968

TYPE OF TEST            : LD - Lethal dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Behavioral - excitement
   Gastrointestinal - nausea or vomiting
REFERENCE :
   GTPZAB Gigiena Truda i Professional'nye Zabolevaniya.  Labor Hygiene and
   Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR)
   V.1-36, 1957-1992. For publisher information, see MTPEEI
   Volume(issue)/page/year: 18(7),57,1974

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1630 mg/kg
TOXIC EFFECTS :
   Behavioral - muscle weakness
   Lungs, Thorax, or Respiration - respiratory depression
   Gastrointestinal - nausea or vomiting
REFERENCE :
   GTPZAB Gigiena Truda i Professional'nye Zabolevaniya.  Labor Hygiene and
   Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR)
   V.1-36, 1957-1992. For publisher information, see MTPEEI
   Volume(issue)/page/year: 18(7),57,1974

其他信息

  • 外观性质:亮黄色鳞状固体。
  • 海关编码:29163900
  • Alfa Aesar:间甲苯甲酸,99% m-Toluic acid, 99%(99-04-7)
  • 用途三:可作药物甲苯二乙胺的中间体及农药杀菌剂、杀虫剂、避蚊胺。
  • Acros Organics:间甲基苯甲酸 m-Toluic acid, 99%(99-04-7)
  • 用途一:主要用于生产高效避蚊剂、N,N-二乙基间甲苯甲酰胺、间甲苯甲酰氯、间甲苯腈等
  • 间甲基苯甲酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30180726 间甲苯甲酸;3-甲基苯甲酸;间叨甲酸;间甲苯酸 100g 47元 2011/08/23 30180760 间甲苯甲酸;3-甲基苯甲酸;间叨甲酸;间甲苯酸 100g 47元 2011/04/16 T0291 间甲基苯甲酸 m-Toluic Acid 500G 291元
  • 图谱信息:间甲基苯甲酸(99-04-7)质谱(MS) 间甲基苯甲酸(99-04-7)核磁图( 1 HNMR) 间甲基苯甲酸(99-04-7)红外图谱(IR1) 间甲基苯甲酸(99-04-7)红外图谱(IR2) 间甲基苯甲酸(99-04-7)红外图谱(IR3) 间甲基苯甲酸(99-04-7)核磁图( 13 CNMR)
  • 方法一:由间二甲苯催化氧化而得。以环酸钴为催化剂，间二甲苯用空气氧化，反应温度为125-135℃，压力约0.25MPa。每吨产品消耗间二甲苯1700kg。
  • TCI Shanghai:间甲基苯甲酸 m-Toluic Acid,>;98.0%(T)(99-04-7)
  • 常规方法:内衬塑料袋，外用铁桶包装，贮存于阴凉，通风处。防热、防潮。
  • 上游原料:间二甲苯 --> 1,3-二苄基咪唑-2-酮-4,5-二羧酸
  • 易升华。易溶于乙醇和乙醚，溶于60份沸水，15℃时溶于1170份水。。低毒，半数致死量(大鼠，经口)>3200mg/kg。水中溶解度:1 g/l (20°C)
  • MOL 文件:99-04-7.mol
  • 下游产品:3-羧基苯甲醛 --> 3-(4-甲基哌嗪-1-基甲基)苯甲酸 --> 3-[(1-吗啉基)甲基]苯甲酸甲酯 --> 3-溴甲基苯甲酸 --> 3-苯酰苯基乙酸 --> 3-甲基二苯甲酮 --> 避蚊胺
  • Sigma Aldrich:99-04-7(sigmaaldrich)
  • 防护措施:大鼠经口LD50为1630mg/kg，小鼠腹腔注射LD50为562mg/kg。参见“苯甲酸”。
  • 用途二:可作药物甲苯二乙胺的中间体。也用于农药其他化工产品的生产。
  • MSDS 信息:间甲苯甲酸(99-04-7).msds

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C8 - Carboxylic Acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Aromatic acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids
  6. C7

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