3,5-ジヒドロキシ-4-メチル安息香酸

3,5-Dihydroxy-4-methylbenzoic Acid

HCID 2748045

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 28026-96-2
標準SMILES: Cc1c(O)cc(C(=O)O)cc1O
InChIKey: KMRRXSZDSGYLCD-UHFFFAOYSA-N
分子式: C8H8O4
平均分子量: 168.15 g/mol
単同位体質量: 168.04225874

名称と識別子

優先名称: 3,5-Dihydroxy-4-methylbenzoic Acid
IUPAC: 3,5-dihydroxy-4-methylbenzoic acid
現地名: 3,5-ジヒドロキシ-4-メチル安息香酸
英語名: 3,5-Dihydroxy-4-methylbenzoic acid
分子式: C8H8O4
分子量: 168.15

名称と別名

3,5-Dihydroxy-4-methylbenzoic acid28026-96-2DTXSID90372708RefChem:486868DTXCID40323740608-159-3MFCD000025143,5-Dihydroxy-4-methylbenzoicacid3,5-DIHYDROXY-P-TOLUIC ACIDBenzoic acid, 3,5-dihydroxy-4-methyl-4-METHYL-3,5-DIHYDROXY BENZOIC ACID3,5-dihydroxy-4-methyl-benzoic Acid

名称をさらに表示

3,5-ジヒドロキシ-4-メチル安息香酸3,5-ジヒドロキシ-p-トルイル酸Dihydroxy methylbenzoic acid3,5-dihydroxy-4-methylbenzoateDIHYDROXY-4-METHYLBENZOIC ACID,3,5-3,5-Dihydroxy-p-toluic acid (COOH=1)DIHYDROXY-4-METHYLBENZOIC ACID,3,5-(RG)3,5-Dihydroxy-4-Methyl Benzoic Acid 4-Methyl-3,5-Dihydroxy Benzoic Acid

SCHEMBL19197484-Methyl-3,5-dihydroxybenzoic acid3,5-Dihydroxy-4-methylborb1684869KMRRXSZDSGYLCD-UHFFFAOYSA-N3,5-dihydroxy4-methylbenzoic acidSBB063984TN1239

データベース識別子

CAS: 28026-96-2
PubChem CID: 2748045
DTXSID: DTXSID90372708
EC Number: 608-159-3
Nikkaji: J267.240E

物性

構造計算による物性

XLogP: 1.1
極性表面積: 77.8 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 168

物理化学的性質

融点: 267 · 267-268 C
沸点: 422.2 · 422.2±15.0 °C(Predicted)
比重(密度): 1.46 · 1.460±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.13 · 4.13±0.10(Predicted)
色: White to Light yellow
LogP: 1.58 · 1.580 (est)
CAS データベース: 28026 · 28026-96-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.