2-Phenylpropionic acid (HCID 10296)

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 Å²
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

Physical DescriptionSolid

Kovats Retention Index1300；1300

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)
InChIKey: YPGCWEMNNLXISK-UHFFFAOYSA-N
SMILES: CC(C(O)=O)c1ccccc1
LogP: 1.699 · 1.699 (est)
NIST: Benzeneacetic acid, «alpha»-methyl-(492-37-5)
EPA: Benzeneacetic acid, .alpha.-methyl- (492-37-5)

화학적 성질

clear pale yellow to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (86%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；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.

유해성 정보

Regulatory Information · 2건

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%)；Eye Irrit. 2A (98%)；STOT SE 3 (86%)

규제 정보

Regulatory Information · 2건

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

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.