1-Ethynyl-3-(trifluoromethyl)benzene

HCID 2778490CAS 705-28-2

기본 정보

표준 SMILES: C#Cc1cccc(C(F)(F)F)c1
InChIKey: PAHXLHWOHJTWRU-UHFFFAOYSA-N
분자식: C9H5F3
평균 분자량: 170.13 g/mol
단동위원소 질량: 170.03433482

이름 및 식별자

우선 이름: 1-Ethynyl-3-(trifluoromethyl)benzene
IUPAC: 1-ethynyl-3-(trifluoromethyl)benzene
영어명: 3-Ethynyl-alpha alpha alpha-trifluoro&
분자식: C9H5F3
분자량: 170.13

이름 및 동의어

705-28-21-ethynyl-3-(trifluoromethyl)benzeneDTXSID80380973RefChem:230440DTXCID10331998628-245-43-(Trifluoromethyl)phenylacetylene1-Ethynyl-3-(trifluoromethyl)-Benzene3-Ethynyl-alpha,alpha,alpha-trifluorotolueneMFCD004673553-trifluoromethylphenyl acetylene3-(trifluoromethyl)-phenylacetylene

이름 더 보기

Toluene, m-ethenyl-alpha3-ethynyl-trifluorotoluene-3-Ethynyl-a,a,a-trifluorotoluene3-Ethynyl-α,α,α-trifluorotoluene3-Ethynyl-α,α,α-trifluorotoluene3-Ethynyl-alpha alpha alpha-trifluoro&

3-Ethynyl-|A,|A,|A-trifluorotoluene3-EthynylbenzotrifluorideAB91829CS-0077611A50662Benzene, 1-ethynyl-3-(trifluoromethyl)-SCHEMBL9338753-trifluoromethylphenylacetylene

데이터베이스 식별자

CAS: 705-28-2
PubChem CID: 2778490
DTXSID: DTXSID80380973
EC Number: 628-245-4
Nikkaji: J976.158F

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 196

물리화학적 성질

끓는 점: 146 °C · 146 °C (lit.)
밀도: 1.178 g/mL · 1.178 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.464(lit.)
인화점: 95 °F · 95 °F
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: 액체
색상: Lemon to lime
InChI: 1S/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H
InChIKey: PAHXLHWOHJTWRU-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cccc(c1)C#C
NIST: 3 · 3-CF3-C6H4-CCH(705-28-2)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN 1993 3/PG 3
HS 번호: 2902900000
risk_code: 10-20/21/22
hazard_code: Xn
safety_code: 16-26-36-45
위험 등급: 3
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 1건

용도3-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize:1-thioacetyl-4[3-trifluoromethyl-1-(ethynyl)phenyl]benzene4-{[4-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl]methyl}benzoic acid4-{4-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid