3-히드록시페닐아세트산

3'-Hydroxyphenylacetic acid

HCID 12122CAS 621-37-4
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기본 정보

표준 SMILES
O=C(O)Cc1cccc(O)c1
InChIKey
FVMDYYGIDFPZAX-UHFFFAOYSA-N
분자식
C8H8O3
평균 분자량
152.15 g/mol
단동위원소 질량
152.04734412

개요

3-hydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It is functionally related to an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.

이름 및 식별자

우선 이름
3'-Hydroxyphenylacetic acid
IUPAC
2-(3-hydroxyphenyl)acetic acid
현지명
3-히드록시페닐아세트산
영어명
3-Hydroxyphenylacetic acid
분자식
C8H8O3
분자량
152.15

이름 및 동의어

3-Hydroxyphenylacetic acid621-37-42-(3-hydroxyphenyl)acetic acid(3-Hydroxyphenyl)acetic acid3-Hydroxybenzeneacetic acid(m-Hydroxyphenyl)acetic acidBenzeneacetic acid, 3-hydroxy-Acetic acid, (m-hydroxyphenyl)-K59Z6Z8REFCHEBI:17445DTXSID90211148NSC-14360
이름 더 보기
3-하이드록시페닐아세트산3-히드록시페닐아세트산NSC 14360Valine Impurity 723-(Carboxymethyl)phenolBetween the hydroxy acid3-HYDROXYPHENOLACETICACID3-Hdroxyphenylacetic acid3-hydroxy-benzeneaceticaci
HMDB004403'-HYDROXYPHENYLACETIC ACIDmeta-hydroxyphenylacetic acidRefChem:502526DTXCID90133639210-684-4M-HYDROXYPHENYLACETIC ACID3-Hydroxyphenylacetate

데이터베이스 식별자

CAS
621-37-4
PubChem CID
12122
DTXSID
DTXSID90211148
ChEMBL
CHEMBL190035
ChEBI
CHEBI:17445
UNII
K59Z6Z8REF
EC Number
210-684-4
Nikkaji
J3.004J

물성

구조 계산 물성

XLogP
0.9
극성 표면적
57.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
11

실험 및 물리화학적 성질

LogP0.85
Solubility1000.0 mg/mL
Melting Point129 °C
Physical DescriptionSolid
Collision Cross Section135.74 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점
129 · 129-133 °C(lit.)
끓는 점
234.6 °C · 234.6°C (rough estimate)
밀도
1.2143 · 1.2143 (rough estimate)
굴절률
1.4945 · 1.4945 (estimate)
저장 조건
Inert atmosphere,Room Temperature
용해도
1000 g/L · 1000g/L

화학적 성질

White 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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information(3-Hydroxyphenyl)-acetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
3
HS 번호
29182990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
위험 등급
IRRITANT

화학 및 산업

약리 정보

Metabolism/Metabolites3-hydroxyphenylacetic acid has known human metabolites that include 2-Phenylacetic acid.
Cellular LocationsCytoplasm

응용 분야

용도3-Hydroxyphenylacetic Acid (cas# 621-37-4) is a compound useful in organic synthesis.

상·하류 제품 정보

상류 원료

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group.

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