4-Methylbenzoic acid 对甲基苯甲酸

CAS 99-94-5 MFCD00002565

化学结构图

99-94-5
SMILES: Cc1ccc(C(=O)O)cc1

化学属性

Mol. FormulaC8H8O2
Mol. Weight136.15
Density1.06
Boiling Point275.3°C at 760 mmHg
Melting Point179-182°C
Flash Point124.7°C
TSCAYes
Solubility<0.1 G/100 ML AT 19 ºC
Stability对湿度敏感

别名和识别编码

Chemical Namep-Toluic Acid
MDL NumberMFCD00002565
CAS Number99-94-5
EC Number202-803-3
Beilstein Registry Number507600
Synonym p-Toluic acid {LY} p-Toluic acid p-methylbenzoate p-toluenecarboxylate p-toluic acid {} {LY} p-Toluic acid {} {} {LY} p-Toluic acid {} {} {} {PubChem} 4-toluic acid, zinc salt {} {} {} {} {} {} {} {} {PubChem} 4-toluic acid, potassium salt {} {} {} {} {} {PubChem} 4-toluic acid, calcium salt {} {} {} {} {} {} {PubChem} 4-toluic acid, cadmium salt {} {} {} {} {} {} {} {PubChem} 4-toluic acid, barium salt {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {PubChem} 4-toluic acid {} {} {} {} {} {} {} {} {} {PubChem} 4-methylbenzoate {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} p-Toluic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Toluic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Toluic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Toluic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} p-Toluic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
PubChem Substance ID7470
Merck Number9535
Alfabeta NameMETHYLBENZOICACID 4-
Reaxys-RN507600
Chemical Name Translation对甲基苯甲酸
Wiswesser Line NotationQVR D1
LabNetwork Molecule IDLN00226915
InChIInChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
Canonical SMILESO=C(O)C(C=C1)=CC=C1C
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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

  • 测定钍。分离钙和锶。有机合成。 可作医药、感光材料、农药、有机颜料的中间体。

相关文献及参考

  • Short: II/27B
  • Beilstein:9,483
  • Short: II/27C

安全信息

Signal word Warning
GHS Symbol
WGK Germany1
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；
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • S37 Wear suitable gloves 戴适当手套；
  • S60 This material and its container must be disposed of as hazardous waste 该物质及其容器必须作为危险废物处置；
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R22 Harmful if swallowed 吞咽有害
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。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P264+P265
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P272 Contaminated work clothing should not be allowed out of the workplace. 污染的工作服不得带出工作场所。
  • 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+P317
  • P302+P350
  • P302+P352
  • P302+P352+P332+P313+P362+P364
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P332+P317
  • P333+P313
  • P333+P317
  • P337+P313
  • P337+P317
  • 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
  • P362+P364
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
RTECSXU1575000
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Hazard Codes Xn
Warnings IRRITANT
Hazard statements
  • H302 Harmful if swallowed 吞食有害
  • H303 May be harmfully swallowed 吞食可能有害
  • H315 Causes skin irritation 会刺激皮肤
  • H317 May cause an allergic skin reaction 可能导致皮肤过敏
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 874 mg/kg
TOXIC EFFECTS :
   Behavioral - altered sleep time (including change in righting reflex)
   Cardiac - EKG changes not diagnostic of specified effects
   Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
   KSRNAM Kiso to Rinsho.  Clinical Report.  (Yubunsha Co., Ltd., 1-5, Kanda
   Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan)  V.1-    1960-
   Volume(issue)/page/year: 12,1893,1978

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 916 mg/kg
TOXIC EFFECTS :
   Behavioral - altered sleep time (including change in righting reflex)
   Cardiac - EKG changes not diagnostic of specified effects
   Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
   KSRNAM Kiso to Rinsho.  Clinical Report.  (Yubunsha Co., Ltd., 1-5, Kanda
   Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan)  V.1-    1960-
   Volume(issue)/page/year: 12,1893,1978

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 2340 mg/kg
TOXIC EFFECTS :
   Behavioral - altered sleep time (including change in righting reflex)
   Cardiac - EKG changes not diagnostic of specified effects
   Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
   KSRNAM Kiso to Rinsho.  Clinical Report.  (Yubunsha Co., Ltd., 1-5, Kanda
   Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan)  V.1-    1960-
   Volume(issue)/page/year: 12,1893,1978

其他信息

  • 海关编码:29163900
  • 用途一:主要用于制造止血芳酸、对甲腈、对甲苯甲酰氯、感光材料等
  • 下游产品:对溴甲基苯甲酸 --> 对氯甲基苯甲酸 --> 对甲基苯甲酰氯 --> 4-羟基-3-甲基苯甲酸 --> 2,3,5,6-四氟-4-甲基苯甲醇 --> 对溴甲基苯甲酰溴 --> O,O-二异丙基-O-(4-(甲基亚磺酰基)苯基)硫代磷酸酯
  • Alfa Aesar:对甲苯甲酸,98% p-Toluic acid, 98%(99-94-5)
  • 检测方法:T,NMR,HPLC
  • 图谱信息:对甲基苯甲酸(99-94-5)红外图谱(IR1) 对甲基苯甲酸(99-94-5)核磁图( 13 CNMR) 对甲基苯甲酸(99-94-5)红外图谱(IR2) 对甲基苯甲酸(99-94-5)质谱(MS) 对甲基苯甲酸(99-94-5)核磁图( 1 HNMR) 对甲基苯甲酸(99-94-5)Raman光谱
  • MSDS 信息:对甲苯甲酸(99-94-5).msds
  • 对甲基苯甲酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30180829 对甲苯甲酸;4-甲基苯甲酸;对叨甲酸;对甲苯酸 100g 51.9元 2011/08/23 30180826 对甲苯甲酸;4-甲基苯甲酸;对叨甲酸;对甲苯酸 100g 101元 2011/08/23 K8990201 对甲苯甲酸;4-甲基苯甲酸;对叨甲酸;对甲苯酸 50g 314元
  • 外观性质:白色粉末。
  • 无气味。易溶于乙醇、乙醚和甲醇，微溶于热水。。低毒，半数致死量(大鼠，经口)3200mg/kg。
  • 用途三:测定钍。分离钙和锶。有机合成。 可作医药、感光材料、农药、有机颜料的中间体。
  • 标准值 不确定度 单位
  • 用途二:可作医药、感光材料、农药、有机颜料的中间体。
  • 方法一:1.由对二甲苯用空气催化氧化制得。当采用常压法时，可将二甲苯和环烷酸钴加入反应锅，加热到90℃时开始通入空气，温度控制在110-115℃，反应24h左右，约5%对二甲苯转化为对甲基苯甲酸。冷至室温，过滤，滤饼用对二甲苯洗涤，干燥，得对甲基苯甲酸。而对二甲苯循环使用。收率30-40%。采用加压氧化法时，反应温度为125℃，以0.25MPa的压力，1h通气量250L，反应6h。然后用水蒸气蒸馏出未反应的二甲苯，将氧化料用浓盐酸酸化至pH值为2。搅拌冷却，过滤。滤饼用对二甲苯浸泡后再过滤，干燥得对甲基苯甲酸，含量96%以上，对二甲苯单程转化率40%，收率为60-70%。2.由对异丙基甲苯用硝酸氧化制得。将20%的硝酸和对异丙基甲苯混合，搅拌升温至80-90℃，反应4h，再升温至90-95℃反应6h。冷却，过滤，滤饼用甲苯重结晶得对甲基苯甲酸，收率为50-53%。另外，用浓硝酸氧化对二甲苯，反应30h，也可制得，收率为58%。
  • 上游原料:硝酸 --> 氧 --> 浓盐酸 --> 对二甲苯 --> 环烷酸钴 --> 4-异丙基甲苯
  • TCI Shanghai:对甲苯甲酸 p-Toluic Acid,>;98.0%(GC)(T)(99-94-5)
  • Sigma Aldrich:99-94-5(sigmaaldrich)
  • Acros Organics:4-甲基苯甲酸 p-Toluic acid, 98%(99-94-5)
  • MOL 文件:99-94-5.mol

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Others 其他杂环
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Others 其他杂环
  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. 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
  1. Materials Science 材料科学
  2. Building Blocks for Liquid Crystals
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)

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