3-Mercaptobenzoic acid 3-巯基苯甲酸

CAS 4869-59-4 MFCD00238636

化学结构图

4869-59-4
SMILES: O=C(O)c1cccc(S)c1

化学属性

Mol. FormulaC7H6O2S
Mol. Weight154.18
Melting Point144-147°C
Boiling Point322.7±25.0 °C at 760 mmHg

别名和识别编码

Chemical Name3-Mercaptobenzoic acid
CAS Number4869-59-4
Alfabeta NameSULFANYLBENZENECARBOXYLICACID 3-
MDL NumberMFCD00238636
Synonym 3-Mercaptobenzoic acid {LY} 3-Mercaptobenzoic acid {} {LY} 3-Mercaptobenzoic acid {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Mercaptobenzoi
PubChem Substance ID135727040
Chemical Name Translation3-巯基苯甲酸
Reaxys-RN2573678
Beilstein Registry Number2573678
InChIKeyRSFDFESMVAIVKO-UHFFFAOYSA-N
LabNetwork Molecule IDLN00010013
InChIInChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
Canonical SMILESO=C(O)C1=CC=CC(S)=C1
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分类

  • Sulfur & Selenium Compounds
  • Aromatics
  • {SNA} Building Blocks, Chemical Synthesis, Organic Building Blocks, Sulfur Compounds, Thiols/Mercaptans
  • {KO} CarboxylicAcids
  • {KO} Thiols

产品应用

  • An aromatic thiol compound reducing agent hair cosmetic.

相关文献及参考

  • Beilstein: 10,III,265
  • Taylor, K.L., et al.:

安全信息

Warnings IRRITANT
WGK Germany3
GHS Symbol
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。
  • 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。
  • P302+P350
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P332+P313
  • P337+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
Signal word
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H318 Causes serious eye damage 严重伤害眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xi
Safety Statements
  • 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；
Risk Statements
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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 3
Y
Lipinski's Rule of 5
Y
H-bond Acceptors
2
Rotatable Bonds
1
H-bond Donors
2
LogP
1

其他信息

  • MOL 文件:4869-59-4.mol
  • Sigma Aldrich:4869-59-4(sigmaaldrich)

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. Sulfur Compounds 硫化合物
  5. Thiols/Mercaptans - Sulfur Compounds
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Sulfur Compounds 硫化合物
  5. Thiols/Mercaptans - Sulfur Compounds

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