(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid (HCID 118342)

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 Å²
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

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 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 · 2건

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.