Methyl 2,3-Dihydroxybenzoate

HCID 75484CAS 2411-83-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cccc(O)c1O
InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N
분자식: C8H8O4
평균 분자량: 168.15 g/mol
단동위원소 질량: 168.04225874

개요

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

이름 및 식별자

우선 이름: Methyl 2,3-Dihydroxybenzoate
IUPAC: methyl 2,3-dihydroxybenzoate
영어명: methyl 2,3-dihydroxybenzoate
분자식: C8H8O4
분자량: 168.15

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 168

물리화학적 성질

녹는점: 78 to · 78.0 to 82.0 °C
끓는 점: 96 °C/3.5mmHg · 96°C/3.5mmHg(lit.)
밀도: 1.354 · 1.354±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 8.98 · 8.98±0.10(Predicted)
색상: 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)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.