(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid
기본 정보
- CAS
32857-62-8- 표준 SMILES
O=C(O)Cc1ccc(C(F)(F)F)cc1- InChIKey
HNORVZDAANCHAY-UHFFFAOYSA-N- 분자식
- C9H7F3O2
- 평균 분자량
- 204.15 g/mol
- 단동위원소 질량
- 204.03981412
이름 및 식별자
- 우선 이름
- (alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid
- IUPAC
- 2-[4-(trifluoromethyl)phenyl]acetic acid
- 영어명
- 4-(Trifluoromethyl)phenylacetic acid
- 분자식
- C9H7F3O2
- 분자량
- 204.15
이름 및 동의어
32857-62-8Benzeneacetic acid, 4-(trifluoromethyl)-4-(TRIFLUOROMETHYL)BENZENEACETIC ACID(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acidEINECS 251-263-5DTXSID40186514RefChem:405672DTXCID80109005251-263-54-(Trifluoromethyl)phenylacetic acid2-(4-(trifluoromethyl)phenyl)acetic acid2-[4-(trifluoromethyl)phenyl]acetic acid
이름 더 보기
AKOS BBS-00006832RARECHEM AL BO 0136TIMTEC-BB SBB000434TrifluoroMethyl on acid4-(Trifluoromethyl)Phenylaceti2-(4-(Trifluoromethyl)Phenyl)Acet(A,A,A-TRIFLUORO-P-TOLY)ACETIC ACID(α,α,α-Trifluoro-p-tolyl)acetic acid(à,à,à-trifluoro-p-tolyl)acetic acid
[4-(trifluoromethyl)phenyl]acetic acid4-Trifluoromethylphenylacetic acid(alpha,alpha,alpha-Trifluoro-p-tolyl)acetic acidMFCD00004352p-(TRIFLUOROMETHYL)PHENYLACETIC ACIDp-Trifluoromethylphenylacetic acid4-trifluoromethylphenyl acetic acid(4-trifluoromethyl-phenyl)acetic acid
데이터베이스 식별자
- CAS
32857-62-8- PubChem CID
- 118342
- DTXSID
DTXSID40186514- UNII
- WRH9JL4FEE
- EC Number
- 251-263-5
- Nikkaji
- J236.229E
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 205
실험 및 물리화학적 성질
LogP2.45
물리화학적 성질
- 녹는점
- 82 · 82-85 °C(lit.)
- 끓는 점
- 203 °C · 203°C (rough estimate)
- 밀도
- 1.2815 · 1.2815 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 4.01 · 4.01±0.10(Predicted)
- 물리적 상태
- 결정 또는 결정성 분말
- 색상
- 흰색에서 매우 연한 노란색
- BRN
- 2267687 · 2267687
- InChI
- 1S/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
- InChIKey
- HNORVZDAANCHAY-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1ccc(cc1)C(F)(F)F
- NIST
- («ALPHA»,«alpha»,«alpha»-trifluoro-p-tolyl)-acetic acid(32857-62-8)
화학적 성질
white to very pale yellow crystals or
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 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 CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도4-(Trifluoromethyl)benzeneacetic Acid is an intermediate used to synthesize PPARγ/δ dual agonists via solid-Phase parallel synthesis. It was also used to prepare heterocyclic xanthine derivatives as highly potent and selective human A2B adenosine receptor antagonists.
일반 설명4-(Trifluoromethyl)phenylacetic acid undergoes diolefination mediated by mono-N-protected amino acid ligands in the presence of ethyl acrylate, Pd(OAc)2, KHCO3 and t-amyl alcohol.
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