4-(트리플루오로메틸)하이드로신남산

3-(4-(Trifluoromethyl)phenyl)propionic Acid

HCID 3588736

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 53473-36-2
표준 SMILES: O=C(O)CCc1ccc(C(F)(F)F)cc1
InChIKey: OEIUMLSCWINLBB-UHFFFAOYSA-N
분자식: C10H9F3O2
평균 분자량: 218.17 g/mol
단동위원소 질량: 218.05546419

이름 및 식별자

우선 이름: 3-(4-(Trifluoromethyl)phenyl)propionic Acid
IUPAC: 3-[4-(trifluoromethyl)phenyl]propanoic acid
현지명: 4-(트리플루오로메틸)하이드로신남산
영어명: 4-(TRIFLUOROMETHYL)HYDROCINNAMIC ACID
분자식: C10H9F3O2
분자량: 218.17

이름 및 동의어

3-[4-(Trifluoromethyl)phenyl]propionic acid3-(4-(trifluoromethyl)phenyl)propionic acidRefChem:492550628-898-553473-36-24-(Trifluoromethyl)hydrocinnamic acid3-[4-(trifluoromethyl)phenyl]propanoic Acid3-(4-(trifluoromethyl)phenyl)propanoic acidMFCD00674032Cinacalcet Impurity 533-(4-Trifluromethylphenyl)propanoic acidBENZENEPROPANOIC ACID, 4-(TRIFLUOROMETHYL)-

이름 더 보기

4-(트리플루오로메틸)하이드로신남산Cinacalcet-29Sinacase Impurity 53.Cinacalcet Impurity 42P-trifluoromethyl phenylpropionic acid4-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACID4-(Trifluoromethyl)hydrocinnamic acid,95%

3-(4-Trifluoromethylphenyl)propionic acid4-trifluoromethylhydrocinnamic acidF9995-09604-(trifluoromethyl)-hydrocinnamic acid4-(tri-fluoromethyl)-hydrocinnamic acidP-Trifluoromethyl benzylacetic acid4-(Trifluoromethyl)benzenepropanoic Acid; 3-(4-Trifluoromethylphenyl)propionic Acid; 3-[4-(Trifluoromethyl)phenyl]propanoic Acid; 4-(Trifluoromethyl)hydrocinnamic Acid; 4-Trifluoromethylbenzenepropanoic Acid; p-(Trifluoromethyl)hydrocinnamic Acid3-(4-Trifluoromethyl-phenyl)-propionic acid

데이터베이스 식별자

CAS: 53473-36-2
PubChem CID: 3588736
DTXSID: DTXSID10393930
EC Number: 628-898-5
Nikkaji: J2.123.013H

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: 217

물리화학적 성질

녹는점: 106 · 106-110 °C(lit.)
끓는 점: 0 °C · 0°C
밀도: 1.307 · 1.307±0.06 g/cm3(Predicted)
인화점: 0 °C · 0°C
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.54 · 4.54±0.10(Predicted)
물리적 상태: 결정성 분말 또는 고체
색상: 흰색에서 밝은 갈색까지
InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)
InChIKey: OEIUMLSCWINLBB-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(C(F)(F)F)C=C1

화학적 성질

White to pale yellow crystalline 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도4-(Trifluoromethyl)hydrocinnamic Acid acts as a reagent in the synthesis of (poly)fluorinated neprilysin inhibitor. It is also applied in pesticides, medicines, dyes and in functional materials preparation because of it’s excellent bioactive properties.