2-(Trifluoromethyl)phenylacetonitrile

HCID 76435CAS 3038-47-9

기본 정보

표준 SMILES: N#CCc1ccccc1C(F)(F)F
InChIKey: QXDCZSJGEUSERL-UHFFFAOYSA-N
분자식: C9H6F3N
평균 분자량: 185.15 g/mol
단동위원소 질량: 185.04523385

이름 및 식별자

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

이름 및 동의어

3038-47-92-(Trifluoromethyl)phenylacetonitrileEINECS 221-239-92-(Trifluoromethyl)benzeneacetonitrileDTXSID50184460RefChem:462580DTXCID60106951221-239-92-(2-(Trifluoromethyl)phenyl)acetonitrile2-[2-(trifluoromethyl)phenyl]acetonitrile2-(Trifluoromethyl)benzyl CyanideBenzeneacetonitrile, 2-(trifluoromethyl)-

이름 더 보기

TIMTEC-BB SBB0066471-(2-(TRIFLUOROMETHYL)PHENYL)ACETONITRILE2-(Trifluoromethyl)phenylacetonitrile 98%

o-trifluoromethylbenzyl cyanideMFCD00001903[2-(trifluoromethyl)phenyl]acetonitrile2-(Trifluoromethyl)-benzeneacetonitrileo-TrifluoromethylphenylacetonitrileCK20502-(Trifluoromethyl)phenyl acetonitrileAC-25727

데이터베이스 식별자

CAS: 3038-47-9
PubChem CID: 76435
DTXSID: DTXSID50184460
UNII: JJT2S6XK2E
EC Number: 221-239-9
Nikkaji: J205.346B

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: 213

물리화학적 성질

녹는점: 32 · 32-35 °C(lit.)
끓는 점: 92 °C · 92°C 11mm
밀도: 1.2863 · 1.2863 (estimate)
인화점: 193 °F · 193 °F
굴절률: 1.463 · 1.4630
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Yellow to Orange
BRN: 910055 · 910055

화학적 성질

off-white low melting crystalline solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (93.5%): 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 (93.5%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-27-28-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도2-(Trifluoromethyl)phenylacetonitrile was used in the facile synthesis of 1,2,3,4-tetrasubstituted naphthalenes via the condensation reaction with aromatic acetonitriles under basic conditions.