3-ヒドロキシ-p-トルイル酸

3-Hydroxy-4-methylbenzoic acid

HCID 68512CAS 586-30-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(C(=O)O)cc1O
InChIKey: ZQLCWPXBHUALQC-UHFFFAOYSA-N
分子式: C8H8O3
平均分子量: 152.15 g/mol
単同位体質量: 152.04734412

名称と識別子

優先名称: 3-Hydroxy-4-methylbenzoic acid
IUPAC: 3-hydroxy-4-methylbenzoic acid
現地名: 3-ヒドロキシ-p-トルイル酸
英語名: 3-Hydroxy-4-methylbenzoic acid
分子式: C8H8O3
分子量: 152.15

名称と別名

3-Hydroxy-4-methylbenzoic acid586-30-13-Hydroxy-p-toluic acid3,4-Cresotic acid9TFP4SJ9ZT4-methyl-3-hydroxybenzoic acidEINECS 209-571-2NSC-67717NSC-75850DTXSID40207319NSC 67717NSC 75850

名称をさらに表示

3-ヒドロキシ-p-トルイル酸3-ヒドロキシ-4-メチル安息香酸3ヒドロキシ4メチル安息香酸3‐ヒドロキシ‐4‐メチル安息香酸3-Hydroxy-p-toluylsure5-Carboxy-2-methylphenol3-Hydroxy-4-methylbenzoic4-Carboxy-2-hydroxytolueneMethyl Hydroxybenzoic Acid3-HYDROXY-P-TOLUIC ACID 98+%

3-hydroxy-4-methylbenzoateRefChem:94167DTXCID90129810209-571-2InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11ZQLCWPXBHUALQC-UHFFFAOYSA-N3-Hydroxy-4-methyl-benzoic acidBenzoic acid, 3-hydroxy-4-methyl-

データベース識別子

CAS: 586-30-1
PubChem CID: 68512
DTXSID: DTXSID40207319
UNII: 9TFP4SJ9ZT
EC Number: 209-571-2
Nikkaji: J95.432B

物性

構造計算による物性

XLogP: 1.5
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

物理化学的性質

融点: 205 · 205-210 °C(lit.)
沸点: 234.6 °C · 234.6°C (rough estimate)
比重(密度): 1.2143 · 1.2143 (rough estimate)
屈折率: 1.4447 · 1.4447 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 4.25 · 4.25±0.10(Predicted)
外見: powder to crystal
色: White to Light yellow to Light orange
水溶解度: 43.5 g/L · 43.5g/L(100℃)
BRN: 1936497 · 1936497
CAS データベース: 586 · 586-30-1(CAS DataBase Reference)

化学的性質

化学的特性white to slightly beige powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (94.2%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (94.2%)

安全データ

wgk: 1
hs_code: 29182990
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 26-36-37/39
hazard_class: IRRITANT

化学と産業

応用分野

使用Methyl Hydroxybenzoic Acid is also used in the preparation of a potent tie-2 kinase inhibitor in the inhibition of angiogenesis and tumor suppression. Used in the preparation of inhibitors of phosphatine kinases.