4-(Trifluoromethoxy)phenylacetonitrile

HCID 142676CAS 49561-96-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#CCc1ccc(OC(F)(F)F)cc1
InChIKey: LYFCAROXYJTUQF-UHFFFAOYSA-N
분자식: C9H6F3NO
평균 분자량: 201.14 g/mol
단동위원소 질량: 201.04014847

개요

4-(Trifluoromethoxy)phenylacetonitrile is a nitrile.

이름 및 식별자

우선 이름: 4-(Trifluoromethoxy)phenylacetonitrile
IUPAC: 2-[4-(trifluoromethoxy)phenyl]acetonitrile
영어명: 4-(TRIFLUOROMETHOXY)PHENYLACETONITRILE
분자식: C9H6F3NO
분자량: 201.15

이름 및 동의어

4-(Trifluoromethoxy)phenylacetonitrile49561-96-8p-Trifluoromethoxyphenyl acetonitrileDTXSID00197843RefChem:97585DTXCID60120334624-994-6LYFCAROXYJTUQF-UHFFFAOYSA-N2-[4-(trifluoromethoxy)phenyl]acetonitrile2-(4-(Trifluoromethoxy)phenyl)acetonitrile4-(Trifluoromethoxy)benzyl cyanideMFCD00061240

이름 더 보기

4-TRIFLUOROMETHOXYBENZYL CYANIDE4-TriflnoroMethoxybenzyl cyanide4-TriflnoromethoxyphenylacetonitrileAcetonitrile for Trifluoromethoxybenzene4-(Trifluoromethoxy)phenylacetonitrile98%4-(Trifluoromethoxy)phenylacetonitrile 98%1-[4-(TRIFLUOROMETHOXY)PHENYL]ACETONITRILEBenzeneacetonitrile, 4-(trifluoromethoxy)-

4-trifluoromethoxybenzylcyanide4-trifluoromethoxyphenylacetonitrilePS-8201AC-169192-[4-(trifluoromethoxy)phenyl]ethanenitrileEN300-33442F0001-1288Z285131460

데이터베이스 식별자

CAS: 49561-96-8
PubChem CID: 142676
DTXSID: DTXSID00197843
ChEMBL: CHEMBL4974017
ChEBI: CHEBI:195135
EC Number: 624-994-6
Nikkaji: J2.646.748I

물성

구조 계산 물성

XLogP: 3
극성 표면적: 33 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 222

물리화학적 성질

녹는점: 30 · 30-33 °C(lit.)
끓는 점: 96 °C/4mmHg · 96°C/4mmHg
밀도: 1.28 · 1.28
굴절률: 1.448 · 1.448-1.45
인화점: 230 °F · >230 °F
저장 조건: Store at room temperature
물리적 상태: 액체
색상: 맑은 노란색
BRN: 2643789 · 2643789
InChI: 1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKey: LYFCAROXYJTUQF-UHFFFAOYSA-N
SMILES: FC(F)(F)Oc1ccc(CC#N)cc1

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (10.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.