3-(3-Trifluoromethylphenyl)propanoic acid

HCID 2777683CAS 585-50-2

기본 정보

표준 SMILES: O=C(O)CCc1cccc(C(F)(F)F)c1
InChIKey: YLTJJMIWCCJIHI-UHFFFAOYSA-N
분자식: C10H9F3O2
평균 분자량: 218.17 g/mol
단동위원소 질량: 218.05546419

이름 및 식별자

우선 이름: 3-(3-Trifluoromethylphenyl)propanoic acid
IUPAC: 3-[3-(trifluoromethyl)phenyl]propanoic acid
영어명: 3-(3-Trifluoromethylphenyl)propionic acid
분자식: C10H9F3O2
분자량: 218.17

이름 및 동의어

3-(3-TRIFLUOROMETHYLPHENYL)PROPANOIC ACIDRefChem:492218585-50-23-(3-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID3-(3-(trifluoromethyl)phenyl)propanoic acid3-[3-(trifluoromethyl)phenyl]propanoic AcidMFCD00090487Cinacalcet (m5)m-(Trifluoromethyl)hydrocinnamic acidBENZENEPROPANOIC ACID, 3-(TRIFLUOROMETHYL)-3-TRIFLUOROMETHYLBENZENEPROPANOIC ACID3-[3-(Trifluoromethyl)phenyl]propionic acid

이름 더 보기

Cinacalcet-26RARECHEM AL BO 1070Cinacalcet Impurity 393-Benzotrifluoridepropanoic acid3-(3-Trifluoromethylphenyl)propionic3-(3-Carboxyprop-1-yl)benzotrifluoride

3-(TRIFLUOROMETHYL)HYDROCINNAMIC ACIDSCHEMBL3653364U44XHH79H3-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACIDAB032693-(3-trifluoromethyl-phenyl) -propionic acidUNII-4U44XHH79HCinacalcet Impurity 116

데이터베이스 식별자

CAS: 585-50-2
PubChem CID: 2777683
DTXSID: DTXSID00380617
UNII: 4U44XHH79H
EC Number: 639-439-3
Nikkaji: J1.645.233E

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 225

물리화학적 성질

녹는점: 35 °C · 35°C(lit.)
끓는 점: 149 °C/11mmHg · 149°C/11mmHg(lit.)
밀도: 1.307 · 1.307±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.56 · 4.56±0.10(Predicted)
물리적 상태: 기름
색상: 무색
InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKey: YLTJJMIWCCJIHI-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCC(=O)O

화학적 성질

3-(3-Trifluoromethylphenyl)propionic acid has the appearance of a white or colourless to yellowish powder to a lumpy to clear liquid with a melting point of 35 °C and a boiling point of 149 °C/11 mmHg; store at room temperature.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (81.2%)

안전 데이터

HS 번호: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도3-(3-Trifluoromethylphenyl)propionic Acid can be used as catalysts.

용도3-(3-Trifluoromethylphenyl)propionic acid is used in the synthesis of Cinacalcet and also participates in the boron-catalyzed N-alkylation of amines of carboxylic acids.