4-(1H-IMIDAZOL-1-YLMETHYL)벤조니트릴

4-(Imidazol-1-ylmethyl)benzonitrile

HCID 1236449

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 112809-54-8
표준 SMILES: N#Cc1ccc(Cn2ccnc2)cc1
InChIKey: LUSFCTSUDCCYLQ-UHFFFAOYSA-N
분자식: C11H9N3
평균 분자량: 183.21 g/mol
단동위원소 질량: 183.0796473

이름 및 식별자

우선 이름: 4-(Imidazol-1-ylmethyl)benzonitrile
IUPAC: 4-(imidazol-1-ylmethyl)benzonitrile
현지명: 4-(1H-IMIDAZOL-1-YLMETHYL)벤조니트릴
영어명: 4-(1H-Imidazol-1-ylmethyl)benzonitrile
분자식: C11H9N3
분자량: 183.21

이름 및 동의어

112809-54-84-(1H-imidazol-1-ylmethyl)benzonitrile4-(imidazol-1-ylmethyl)benzonitrile4-((1H-imidazol-1-yl)methyl)benzonitrileMAT6XRA8344-(Imidazol-1-ylmethyl)benzenecarbonitrile4-[(1H-imidazol-1-yl)methyl]benzonitrileBenzonitrile, 4-(1H-imidazol-1-ylmethyl)-DTXSID80361242RefChem:516206DTXCID00312291887-097-0

이름 더 보기

4-(1H-IMIDAZOL-1-YLMETHYL)벤조니트릴Compound Fr124694-[(1-Imidazolyl)methyl]benzonitrile4-(1H-Imidazol-1-ylmethyl)benzonitrile 97%

MFCD080605251-(4-cyanobenzyl)imidazole1-(4-cyanobenzyl)-imidazoleCHEMBL3498224-Imidazol-1-ylmethyl-benzonitrile1-(4-Cyanobenzyl)-1H-imidazoleUNII-MAT6XRA834SCHEMBL771716

데이터베이스 식별자

CAS: 112809-54-8
PubChem CID: 1236449
DTXSID: DTXSID80361242
ChEMBL: CHEMBL349822
ChEBI: CHEBI:194817
UNII: MAT6XRA834
EC Number: 887-097-0
Nikkaji: J1.431.365F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 222

물리화학적 성질

녹는점: 102.5 · 102.5-103.5
끓는 점: 398 · 398.0±25.0 °C(Predicted)
밀도: 1.11 · 1.11±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 6.56 · 6.56±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.