4-(Trifluoromethyl)phenylacetonitrile

HCID 75359

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2338-75-2
표준 SMILES: N#CCc1ccc(C(F)(F)F)cc1
InChIKey: QNKOCFJZJWOXDE-UHFFFAOYSA-N
분자식: C9H6F3N
평균 분자량: 185.15 g/mol
단동위원소 질량: 185.04523385

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)phenylacetonitrile
IUPAC: 2-[4-(trifluoromethyl)phenyl]acetonitrile
영어명: 4-(TRIFLUOROMETHYL)PHENYLACETONITRILE
분자식: C9H6F3N
분자량: 185.15

이름 및 동의어

4-(Trifluoromethyl)phenylacetonitrile2338-75-2EINECS 219-052-24-(Trifluoromethyl)benzeneacetonitrileDTXSID20177940RefChem:517169DTXCID80100431219-052-22-[4-(trifluoromethyl)phenyl]acetonitrile2-(4-(trifluoromethyl)phenyl)acetonitrileBenzeneacetonitrile, 4-(trifluoromethyl)-4-(Trifluoromethyl)benzyl Cyanide

이름 더 보기

TIMTEC-BB SBB0066904-TRIFLUOROMETHYLBENZYLCYANIDEP-TRIFLUOROMETHYLBENZYL CYANIDETrifluoromethyl phenylacetonitrile4-(Trifluoromethyl)phenylacetonitrile 98%

[4-(Trifluoromethyl)phenyl]acetonitrileMFCD000019214-TRIFLUOROMETHYLPHENYLACETONITRILE4-trifluoromethylbenzyl cyanidep-Trifluoromethylphenylacetonitrile2-[4-(trifluoromethyl)phenyl]ethanenitrile(4-trifluoromethyl-phenyl)-acetonitrileTZ8YD2Y8XG

데이터베이스 식별자

CAS: 2338-75-2
PubChem CID: 75359
DTXSID: DTXSID20177940
UNII: TZ8YD2Y8XG
EC Number: 219-052-2
Nikkaji: J213.197H

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 205

물리화학적 성질

녹는점: 47 · 47-49 °C(lit.)
끓는 점: 131 · 131-132 °C20 mm Hg(lit.)
밀도: 1 · 1,23 g/cm3
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
수용성: 물에 불용성
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 909641 · 909641
InChI: 1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKey: QNKOCFJZJWOXDE-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(CC#N)cc1
NIST: 4 · 4-(Trifluoromethyl)phenylacetonitrile(2338-75-2)

화학적 성질

white crystalline mass or needles

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38-20/21/22/36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-26/36/37/39-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-(Trifluoromethyl)phenylacetonitrile was used in the preparation of:1,4-bis[2-cyano-2-(4-(trifluoromethyl)phenyl)vinyl]benzenecyano-substituted distyrylbenzene derivative, novel n-type organic semiconductor