4-ヒドロキシ-3-メチル安息香酸

4-Hydroxy-3-methylbenzoic acid

HCID 68138CAS 499-76-3

基本情報

標準SMILES: Cc1cc(C(=O)O)ccc1O
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
分子式: C8H8O3
平均分子量: 152.15 g/mol
単同位体質量: 152.04734412

概要

4-hydroxy-3-methylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a monohydroxybenzoic acid and a member of toluenes.

名称と識別子

優先名称: 4-Hydroxy-3-methylbenzoic acid
IUPAC: 4-hydroxy-3-methylbenzoic acid
現地名: 4-ヒドロキシ-3-メチル安息香酸
英語名: 4-HYDROXY-3-METHYLBENZOIC ACID
分子式: C8H8O3
分子量: 152.15

名称と別名

4-Hydroxy-3-methylbenzoic acid499-76-34-Hydroxy-m-toluic acid3-methyl-4-hydroxybenzoic acid4,3-Cresotic acidBenzoic acid, 4-hydroxy-3-methyl-BFE7E9FED4DTXSID50198148EINECS 207-890-1CHEBI:85239RefChem:523840DTXCID80120639

名称をさらに表示

4-ヒドロキシ-3-メチル安息香酸4-ヒドロキシ-m-トルイル酸4-ヒドロキシ-3-メチル安息香酸 HYDRATE3-メチル-4-ヒドロキシ安息香酸4,3-CresoticacidAKOS BBS-00004298RARECHEM AL BE 06934-HYDROXY-3-METHYLBE4-Hydroxy-m-toluicacid4-Hydroxy-3-methylbenzoicAcid>Benzoic acid, 4-hydroxy-3-Methyl-4-Hydroxy-3-methylbenzoic acid 97%

207-890-14-Hydroxy-3-methyl-benzoic acidMFCD002701054-Hydroxy-3-MethylbenzoicAcid4-Hydroxy-m-toluate3-Methyl-4-hydroxybenzoate4-Hydroxy-3-methylbenzoateSCHEMBL172420

データベース識別子

CAS: 499-76-3
PubChem CID: 68138
DTXSID: DTXSID50198148
ChEBI: CHEBI:85239
UNII: BFE7E9FED4
EC Number: 207-890-1
Nikkaji: J182.249G

物性

構造計算による物性

XLogP: 0.9
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 155

実験および物理化学的性質

Solubility11.6 mg/mL at 100 °C

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionSolid

物理化学的性質

融点: 173 · 173-177 °C
沸点: 112 °C · 112 °C(Press: 1 Torr)
比重(密度): 1.304 · 1.304±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4 · 4+-.0.10(Predicted)
色: Light yellow to Yellow to Orange
InChI: 1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1O)C(O)=O
CAS データベース: 499 · 499-76-3(CAS DataBase Reference)

化学的性質

化学的特性Orange-red powder or solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.