2-(4-(Trifluoromethyl)phenyl)ethan-1-ol

HCID 11275510

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2968-93-6
표준 SMILES: OCCc1ccc(C(F)(F)F)cc1
InChIKey: SXMYWTQEZRZKBK-UHFFFAOYSA-N
분자식: C9H9F3O
평균 분자량: 190.16 g/mol
단동위원소 질량: 190.06054939

이름 및 식별자

우선 이름: 2-(4-(Trifluoromethyl)phenyl)ethan-1-ol
IUPAC: 2-[4-(trifluoromethyl)phenyl]ethanol
영어명: 4-(Trifluoromethyl)phenethyl alcohol
분자식: C9H9F3O
분자량: 190.16

이름 및 동의어

2-[4-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-OL2-(4-(Trifluoromethyl)phenyl)ethan-1-olRefChem:456608626-283-62968-93-62-[4-(trifluoromethyl)phenyl]ethanol2-(4-(Trifluoromethyl)phenyl)ethanol4-(Trifluoromethyl)phenethyl alcoholBenzeneethanol, 4-(trifluoromethyl)-MFCD064113314-(Trifluoromethyl)-benzeneethanol2-(4-Trifluoromethylphenyl)ethanol

이름 더 보기

4-(Trifluoromethyl)phenethyl alcohol 97%2-(4-(Trifluoromethyl)phenyl)ethanol , 4-(Trifluoromethyl)phenethyl alcohol

SCHEMBL833275SCHEMBL1046741DTXSID204608442-(4-trifluoromethyl-phenyl)ethanol2-(4-Trifluoromethylphenyl)-ethanolCK2446AKOS0113961382-[4-(tri-fluoromethyl)phenyl]ethanol

데이터베이스 식별자

CAS: 2968-93-6
PubChem CID: 11275510
DTXSID: DTXSID20460844
EC Number: 626-283-6
Nikkaji: J1.800.064D

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 147

물리화학적 성질

끓는 점: 218.2 · 218.2±35.0 °C(Predicted)
밀도: 1.253 g/mL · 1.253 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.463(lit.)
인화점: 52 °C · 52 °C
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 14.69 · 14.69±0.10(Predicted)
InChI: 1S/C9H9F3O/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4,13H,5-6H2
InChIKey: SXMYWTQEZRZKBK-UHFFFAOYSA-N
SMILES: OCCc1ccc(cc1)C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 2 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2A (100%)

안전 데이터

wgk: 2
HS 번호: 2906290090
risk_code: 22-36
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도4-(Trifluoromethyl)-benzeneethanol is an intermediate used to prepare substituted phenylpropanoic acid derivatives as selective human PPARα activators.It is also used to synthesize PI3Kγ-kinase inhibitors.