2,3-ジヒドロキシ安息香酸メチル

Methyl 2,3-Dihydroxybenzoate

HCID 75484CAS 2411-83-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cccc(O)c1O
InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N
分子式: C8H8O4
平均分子量: 168.15 g/mol
単同位体質量: 168.04225874

概要

Methyl 2,3-dihydroxybenzoate has been reported in Cedronella canariensis with data available.

名称と識別子

優先名称: Methyl 2,3-Dihydroxybenzoate
IUPAC: methyl 2,3-dihydroxybenzoate
現地名: 2,3-ジヒドロキシ安息香酸メチル
英語名: methyl 2,3-dihydroxybenzoate
分子式: C8H8O4
分子量: 168.15

名称と別名

Methyl 2,3-dihydroxybenzoate2411-83-8o-Pyrocatechuic acid, methyl esterBenzoic acid, 2,3-dihydroxy-, methyl esterDTXSID20178836EINECS 219-317-2AI3-20956Methyl 2NSC 1741473-Dihydroxybenzoate3-Dihydroxybenzoic acidRefChem:157211

名称をさらに表示

2,3-ジヒドロキシ安息香酸メチルメチル 2,3-ジヒドロキシベンゾアートFluopyram Impurity 72,3-Dihydroxy methyl benzoateMethyl2,3-Dihydroxybenzoate>2,3-dihydroxybenzoic acid Methyl

DTXCID80101327Methyl 2,3-dihydroxybenzoic acid219-317-2DOAJWTSNTNAEIY-UHFFFAOYSA-N2,3-Dihydroxybenzoic Acid Methyl EsterMFCD000395202,3-Dihydroxy-benzoic acid methyl esterMethyl 2,3-dihydroxy-benzoate

データベース識別子

CAS: 2411-83-8
PubChem CID: 75484
DTXSID: DTXSID20178836
ChEMBL: CHEMBL448062
UNII: VFY35H6NLB
EC Number: 219-317-2
Nikkaji: J216.055B

物性

構造計算による物性

XLogP: 1.5
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 168

物理化学的性質

融点: 78 to · 78.0 to 82.0 °C
沸点: 96 °C/3.5mmHg · 96°C/3.5mmHg(lit.)
比重(密度): 1.354 · 1.354±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 8.98 · 8.98±0.10(Predicted)
色: White to Gray to Red
InChI: InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3
InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(O)=C1O
LogP: 2.06 · 2.060 (est)
CAS データベース: 2411 · 2411-83-8

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.