3,5-디메톡시-4-하이드록시페닐아세트산

4-Hydroxy-3,5-dimethoxyphenylacetic acid

HCID 78093CAS 4385-56-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(CC(=O)O)cc(OC)c1O
InChIKey: BQBQKSSTFGCRQL-UHFFFAOYSA-N
분자식: C10H12O5
평균 분자량: 212.2 g/mol
단동위원소 질량: 212.06847348

이름 및 식별자

우선 이름: 4-Hydroxy-3,5-dimethoxyphenylacetic acid
IUPAC: 2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
현지명: 3,5-디메톡시-4-하이드록시페닐아세트산
영어명: 3,5-DIMETHOXY-4-HYDROXYPHENYLACETIC ACID
분자식: C10H12O5
분자량: 212.2

이름 및 동의어

4385-56-23,5-Dimethoxy-4-hydroxyphenylacetic acid4-Hydroxy-3,5-dimethoxyphenylacetic acidEINECS 224-494-4DTXSID60195961RefChem:523786DTXCID00118452224-494-42-(4-hydroxy-3,5-dimethoxyphenyl)acetic acidHomosyringic acid(4-Hydroxy-3,5-dimethoxyphenyl)acetic acidMFCD00016834

이름 더 보기

3,5-디메톡시-4-하이드록시페닐아세트산SKL313RARECHEM AL BO 05934-Hydroxy-3,5-dimethoxyphenylaceticAcid>(4-Hydroxy-3,5-dimethoxyphenyl)acetic acid3,5-Dimethoxy-4-hydroxyphenylacetic acid 97%

Benzeneacetic acid, 4-hydroxy-3,5-dimethoxy-4-Hydroxy-3,5-dimethoxybenzeneacetic acidPF87DAP3MKSCHEMBL1278855AKOS015851338FD55017FS-5121DB-022074

데이터베이스 식별자

CAS: 4385-56-2
PubChem CID: 78093
DTXSID: DTXSID60195961
UNII: PF87DAP3MK
EC Number: 224-494-4
Nikkaji: J13.629H

물성

구조 계산 물성

XLogP: 1
극성 표면적: 76 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 204

물리화학적 성질

녹는점: 127 · 127-131 °C (lit.)
끓는 점: 397.1 · 397.1±37.0 °C(Predicted)
밀도: 1.299 · 1.299±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.29 · 4.29±0.10(Predicted)
색상: White to Orange to Green
InChI: 1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKey: BQBQKSSTFGCRQL-UHFFFAOYSA-N
SMILES: COc1cc(CC(O)=O)cc(OC)c1O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.