4-Ethynylbenzonitrile

HCID 4547245

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3032-92-6
표준 SMILES: C#Cc1ccc(C#N)cc1
InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N
분자식: C9H5N
평균 분자량: 127.14 g/mol
단동위원소 질량: 127.04219916

이름 및 식별자

우선 이름: 4-Ethynylbenzonitrile
IUPAC: 4-ethynylbenzonitrile
영어명: 4-Ethynylbenzonitrile
분자식: C9H5N
분자량: 127.14

이름 및 동의어

4-Ethynylbenzonitrile3032-92-6DTXSID20404122RefChem:292707DTXCID20354976628-502-0Benzonitrile, 4-ethynyl-4-Cyanophenylacetylene4-Ethynylbenzonitrile 97MFCD049740584-Ethynyl-Bezonitrile4-cyano phenylacetylene

이름 더 보기

4-Ethynylbenzonitrile 97%(4-Cyanophenyl)ethyne1-Cyano-4-ethynylbenzeneBenzonitrile, 4-ethynyl- (9CI)

SCHEMBL853731AKOS015836148CS-W007419AC-18651SY021679EN300-110379Z10692026744-ETHYNYLBENZONITRILE97

데이터베이스 식별자

CAS: 3032-92-6
PubChem CID: 4547245
DTXSID: DTXSID20404122
EC Number: 628-502-0
Nikkaji: J839.559D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 156 · 156-160 °C(lit.)
끓는 점: 230.2 · 230.2±23.0 °C(Predicted)
밀도: 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
인화점: 110 °C · >110 °C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 고체
색상: 옅은 노랑
수용성: 물에 약간 용해됩니다.
InChI: 1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H
InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N
SMILES: C#Cc1ccc(cc1)C#N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2926907090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Ethynylbenzonitrile is used as a synthetic fragment and as a test compound for cross-coupling reactions. It is used in the study of hydrogen bond formation in multifunctional molecules due to the presence of four hydrogen bonding sites. It is also involved in the preparation of 4-[(trimethylsilyl)ethynyl]benzonitrile.

일반 설명The water complexes formed with 4-ethynylbenzonitrile (4EBzN) were studied using IR-UV double resonance spectroscopy.