4-tert-Butylbenzonitrile

HCID 77883CAS 4210-32-6

기본 정보

표준 SMILES: CC(C)(C)c1ccc(C#N)cc1
InChIKey: IIZURLNRIMKEDL-UHFFFAOYSA-N
분자식: C11H13N
평균 분자량: 159.23 g/mol
단동위원소 질량: 159.10479942

이름 및 식별자

우선 이름: 4-tert-Butylbenzonitrile
IUPAC: 4-tert-butylbenzonitrile
영어명: 4-tert-Butylbenzonitrile
분자식: C11H13N
분자량: 159.23

이름 및 동의어

4-tert-Butylbenzonitrile4210-32-6p-tert-ButylbenzonitrileY968PR6AS9Benzonitrile, 4-(1,1-dimethylethyl)-EINECS 224-137-2Benzonitrile, p-tert-butyl-4-(1,1-dimethylethyl)benzonitrileIIZURLNRIMKEDL-UHFFFAOYSA-DTXSID70194945EC 224-137-2RefChem:526863

이름 더 보기

P-T-BUTYLBENZONITRILE4-tert-Butylbenzonitrile >4-tert-Butylbenzonitrile 97%4-tert-Butylbenzonitrile, 98+%

DTXCID10117436224-137-2InChI=1/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H34-(tert-Butyl)benzonitrile4-t-Butylbenzonitrile4-tert-Butyl-benzonitrileMFCD000758404-tert-Butylcyanobenzene

데이터베이스 식별자

CAS: 4210-32-6
PubChem CID: 77883
DTXSID: DTXSID70194945
UNII: Y968PR6AS9
EC Number: 224-137-2
Nikkaji: J225.000D

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 183

물리화학적 성질

녹는점: 12 · 12-14 °C
끓는 점: 258 °C · 258 °C(lit.)
밀도: 0.94 g/mL · 0.94 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.518(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: 무색~연황색
Specific Gravity: 0.95 · 0.95
BRN: 2080049 · 2080049
InChI: InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
InChIKey: IIZURLNRIMKEDL-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C(C)(C)C)C=C1
LogP: 3.49 · 3.49
NIST: 4 · 4-t-Butylbenzonitrile(4210-32-6)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.