4-(1H-1,2,4-트리아졸-1-일메틸)벤조니트릴

4-(1,2,4-Triazol-1-ylmethyl)benzonitrile

HCID 7537616

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 112809-25-3
표준 SMILES: N#Cc1ccc(Cn2cncn2)cc1
InChIKey: HQLYWHSJALKYOV-UHFFFAOYSA-N
분자식: C10H8N4
평균 분자량: 184.2 g/mol
단동위원소 질량: 184.07489627

이름 및 식별자

우선 이름: 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
IUPAC: 4-(1,2,4-triazol-1-ylmethyl)benzonitrile
현지명: 4-(1H-1,2,4-트리아졸-1-일메틸)벤조니트릴
영어명: 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile
분자식: C10H8N4
분자량: 184.2

이름 및 동의어

4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile4-(1,2,4-triazol-1-ylmethyl)benzonitrileRefChem:510120601-203-2112809-25-34-((1H-1,2,4-triazol-1-yl)methyl)benzonitrileLetrozole Impurity C4-(1H-1,2,4-Triazolylmethyl)benzonitrile1-(4-cyanobenzyl)-1,2,4-triazoleMFCD073680164-[(1h-1,2,4-triazol-1-yl)methyl]benzonitrileBenzonitrile, 4-(1H-1,2,4-triazol-1-ylmethyl)-

이름 더 보기

4-(1H-1,2,4-트리아졸-1-일메틸)벤조니트릴DK7421Letrozole Impurity 4Letrozole EP Impurity CINTERMEDIATE OF LETROZOLE4-1-(1,2,4-Triazolyl)-methyl-benzonitril4-(1,2,4-triazol-3-ylMethyl)benzonitrile4-[1,2,4]Triazol-1-ylmethyl-benzonitrile

4-[(1,2,4-triazol-1-yl)methyl]benzonitrileCHEMBL18250204-(1,2,4-triazolylmethyl)benzenecarbonitrileBPS74SKX8K4-[1-(1,2,4-triazolyl)methyl]-benzontrileorb3029583SCHEMBL2285580PDK0028

데이터베이스 식별자

CAS: 112809-25-3
PubChem CID: 7537616
ChEMBL: CHEMBL1825020
UNII: BPS74SKX8K
EC Number: 601-203-2
Nikkaji: J3.396.392K

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 54.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 224

물리화학적 성질

녹는점: 69 °C · 69 °C
끓는 점: 412.1 · 412.1±55.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.52 · 2.52±0.10(Predicted)
색상: 하얀색
InChI: InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
InChIKey: HQLYWHSJALKYOV-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CN2C=NC=N2)C=C1

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.