2-Phenylpropionic acid
기본 정보
- CAS
2328-24-7- 표준 SMILES
CC(C(=O)O)c1ccccc1- InChIKey
YPGCWEMNNLXISK-UHFFFAOYSA-N- 분자식
- C9H10O2
- 평균 분자량
- 150.17 g/mol
- 단동위원소 질량
- 150.06807956
개요
Hydratropic acid is a 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon. It has a role as a human xenobiotic metabolite. It is functionally related to a phenylacetic acid.
이름 및 식별자
- 우선 이름
- 2-Phenylpropionic acid
- IUPAC
- 2-phenylpropanoic acid
- 영어명
- 2-Phenylpropionic acid
- 분자식
- C9H10O2
- 분자량
- 150.17
이름 및 동의어
2-Phenylpropionic acid492-37-52-Phenylpropanoic acidHydratropic acidalpha-Methylphenylacetic acidalpha-Methylbenzeneacetic acidALPHA-PHENYLPROPIONIC ACIDCH15E393A2NSC-42872NSC-245033CHEBI:48526RefChem:89100
이름 더 보기
2-Phenylproplonic Acid(±)-α-methylphenylaceticacid(±)-2-Phenylpropionic acid, (±)-Hydratropic aciddl-PPA2-PhenylpropionicRARECHEM AL BO 0089TIMTEC-BB SBB007855
DTXCID20833771alpha-methyl-benzeneacetic acid /OD/ 2-phenylpropionic acid207-752-0DTXSID90880934DL-2-Phenylpropionic Acid(+/-)-2-Phenylpropionic acid(+/-)-2-phenylpropanoic acidBenzeneacetic acid, .alpha.-methyl-
데이터베이스 식별자
- CAS
2328-24-7、492-37-5、7782-26-5- PubChem CID
- 10296
- DTXSID
DTXSID80862027- ChEMBL
CHEMBL370925- ChEBI
CHEBI:48526- UNII
- CH15E393A2
- EC Number
- 207-752-0
- Nikkaji
- J2.433.032J、J313.188B
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 136
실험 및 물리화학적 성질
LogP1.8
Flavoring AgentsEU Flavoring substances
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 5 °C · 5 °C
- 끓는 점
- 260 · 260-262 °C (lit.)
- 밀도
- 1.1 g/mL · 1.1 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.522(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 9.9 g/L · 9.9g/L
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 4.34 · 4.34±0.10(Predicted)
- 색상
- 맑은 연한 노란색에서 노란색까지
- 수소이온지수(pH)
- 3 · 3 (5g/l, H2O, 20℃)
- 수용성
- 10 g/L · 10g/L(20℃)
- BRN
- 1863558 · 1863558
- InChI
- 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (98%): 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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi,C
- safety_code
- 26-36-37/39
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
General Manufacturing InformationBenzeneacetic acid, .alpha.-methyl-: INACTIVE
응용 분야
용도2-Phenylpropionic acid is used in the preparation of ibuprofen derivatives for their anti-inflammatory activity. Also used in nucleation inhibitors in Dutch resolution of diastereomers.
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: A 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon.
관련 반응
127건
화합물 노트
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