3,5-Dihydroxy-4-methylbenzoic Acid

HCID 2748045CAS 28026-96-2

기본 정보

표준 SMILES: Cc1c(O)cc(C(=O)O)cc1O
InChIKey: KMRRXSZDSGYLCD-UHFFFAOYSA-N
분자식: C8H8O4
평균 분자량: 168.15 g/mol
단동위원소 질량: 168.04225874

이름 및 식별자

우선 이름: 3,5-Dihydroxy-4-methylbenzoic Acid
IUPAC: 3,5-dihydroxy-4-methylbenzoic acid
영어명: 3,5-Dihydroxy-4-methylbenzoic acid
분자식: C8H8O4
분자량: 168.15

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 77.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 168

물리화학적 성질

녹는점: 267 · 267-268 C
끓는 점: 422.2 · 422.2±15.0 °C(Predicted)
밀도: 1.46 · 1.460±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.13 · 4.13±0.10(Predicted)
색상: 흰색에서 밝은 노란색
LogP: 1.58 · 1.580 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.