이소바닐릭산

Isovanillic Acid

HCID 12575CAS 645-08-9

기본 정보

표준 SMILES: COc1ccc(C(=O)O)cc1O
InChIKey: LBKFGYZQBSGRHY-UHFFFAOYSA-N
분자식: C8H8O4
평균 분자량: 168.15 g/mol
단동위원소 질량: 168.04225874

개요

3-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.

이름 및 식별자

우선 이름: Isovanillic Acid
IUPAC: 3-hydroxy-4-methoxybenzoic acid
현지명: 이소바닐릭산
영어명: 3-Hydroxy-4-methoxybenzoic acid
분자식: C8H8O4
분자량: 168.15

이름 및 동의어

3-HYDROXY-4-METHOXYBENZOIC ACIDIsovanillic acid645-08-9Acide isovanillique3-Hydroxy-p-anisic acid3-Hydroxyanisic acidA8D1DUX2PRCHEBI:63798DTXSID40214745RefChem:792443DTXCID70137236211-430-5

이름 더 보기

이소바닐릭산아이소-바닐산Diosmin Impurity AAKOS 220-48ThenblueacidIsovanillic aciDiosmin Impurity 1acideisovanilliqueIsovanillicAcid>Diosmin Impurity 10RARECHEM AL BE 0068

Benzoic acid, 3-hydroxy-4-methoxy-MFCD00002507p-Anisic acid, 3-hydroxy-3-Hydroxy-4-methoxy-benzoic acidCHEMBL887004-methoxy-3-oxidanyl-benzoic acid74309-78-7EINECS 211-430-5

데이터베이스 식별자

CAS: 645-08-9
PubChem CID: 12575
DTXSID: DTXSID40214745
ChEMBL: CHEMBL88700
ChEBI: CHEBI:63798
UNII: A8D1DUX2PR
EC Number: 211-430-5
Nikkaji: J7.068H

물성

구조 계산 물성

XLogP: 1.4
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

실험 및 물리화학적 성질

Food AdditivesFood

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 250 · 250-253 °C(lit.)
끓는 점: 257.07 °C · 257.07°C (rough estimate)
밀도: 1.3037 · 1.3037 (rough estimate)
굴절률: 1.509 · 1.5090 (estimate)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 4.35 · 4.35±0.10(Predicted)
색상: 베이지~회갈색
BRN: 2208365 · 2208365
InChI: 1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey: LBKFGYZQBSGRHY-UHFFFAOYSA-N
SMILES: COc1ccc(cc1O)C(O)=O
LogP: 1.35 · 1.350 (est)
NIST: 3 · 3-Hydroxy-4-methoxybenzoic acid(645-08-9)

화학적 성질

beige to grey-brown powder

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.