기본 정보
- 표준 SMILES
O=C(O)Cc1ccc(O)cc1- InChIKey
XQXPVVBIMDBYFF-UHFFFAOYSA-N- 분자식
- C8H8O3
- 평균 분자량
- 152.15 g/mol
- 단동위원소 질량
- 152.04734412
개요
4-hydroxyphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a mouse metabolite, a plant metabolite, a fungal metabolite and a human 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 4-hydroxyphenylacetate.
이름 및 식별자
- 우선 이름
- Hydroxyphenylacetic acid
- IUPAC
- 2-(4-hydroxyphenyl)acetic acid
- 현지명
- 4-히드록시페닐아세트산
- 영어명
- 4-Hydroxyphenylacetic acid
- 분자식
- C8H8O3
- 분자량
- 152.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
156-38-7- PubChem CID
- 127
- DTXSID
DTXSID5059745- ChEMBL
CHEMBL1772- ChEBI
CHEBI:18101- UNII
- 3J9SHG0RCN
- EC Number
- 205-851-3
- Nikkaji
- J5.873D
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 136
실험 및 물리화학적 성질
LogP
0.75
1.26
Physical Description
Off-white crystalline powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section
126.65 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
135.22 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
128.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
128.9 Ų [M-H]-
물리화학적 성질
- 녹는점
- 148 · 148-151 °C(lit.)
- 끓는 점
- 234.6 °C · 234.6°C (rough estimate)
- 밀도
- 1.2143 · 1.2143 (rough estimate)
- 증기압
- 0.007 Pa · 0.007Pa at 25℃
- 굴절률
- 1.4945 · 1.4945 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 50 g/L · 50g/L
- 산도 계수 (pKa)
- 4.5 · 4.50±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 크림색 또는 밝은 황갈색
- 수소이온지수(pH)
- 2 · 2.0-2.4 (30g/l, H2O, 20℃)
- 수용성
- 디메틸설폭사이드와 메탄올에 용해됩니다. 물에 약간 용해됩니다.
- BRN
- 1448766 · 1448766
- InChI
- 1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
- InChIKey
- XQXPVVBIMDBYFF-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1ccc(O)cc1
- LogP
- 0.75 at · 0.75 at 25℃
- NIST
- 4 · Benzeneacetic acid, 4-hydroxy-(156-38-7)
- EPA
- 4 · Benzeneacetic acid, 4-hydroxy- (156-38-7)
화학적 성질
4-Hydroxyphenylacetic acid is a white to cream or light tan crystalline powder. sublimation. Insoluble in cold water, soluble in hot water, ether, ethanol, ethyl acetate. In the case of ferric chloride, it is a purple-green precipitate. It is used as a pharmaceutical raw material for the synthesis of cephalosporin antibiotics, antipyretic analgesics.
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (97%): 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 233 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzeneacetic acid, 4-hydroxy-
Status: Cease Manufacture Update: 01-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22446
(4-Hydroxyphenyl)-acetic acid: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AI2680000
- HS 번호
- 29182990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
용도A compound present in olive oil. An important fine chemical intermediate with broad prospects for application development.
제조 방법
4-Hydroxyphenylacetic acid is synthesized by diazotization and hydrolysis of 4-aminophenylacetic acid. 4-aminophenylacetic acid and alkali solution are prepared into sodium salt, and then sulfuric acid is added. Cool to 0°C, control the temperature at 0-5°C, and add sodium nitrate solution dropwise, and the reaction is completed for 0.5h. The obtained diazonium was added dropwise to dilute sulfuric acid at 90-95°C for about 1 hour, and the reaction was continued for 1 hour. The reaction solution was decolorized and filtered, cooled and extracted with ethyl acetate, and the extract was recovered with ethyl acetate to obtain 4-Hydroxyphenylacetic acid. The yield is about 85%.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 4-hydroxyphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 4-hydroxyphenylacetate.
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