CAS 58442-17-4 1H-1,3-benzodiazole-5-carbaldehyde (HCID 10012038)

기본 정보

CAS: 58442-17-4
표준 SMILES: O=Cc1ccc2nc[nH]c2c1
InChIKey: ALCHVVTYAHQOFY-UHFFFAOYSA-N
분자식: C8H6N2O
평균 분자량: 146.15 g/mol
단동위원소 질량: 146.04801281

이름 및 식별자

우선 이름: 1H-1,3-benzodiazole-5-carbaldehyde
IUPAC: 3H-benzimidazole-5-carbaldehyde
현지명: 1H-벤즈이미다졸-5-카르복스알데히드
영어명: 1H-BENZIMIDAZOLE-5-CARBOXALDEHYDE 97+%
분자식: C8H6N2O
분자량: 146.15

이름 및 동의어

1H-1,3-benzodiazole-5-carbaldehydeRefChem:437960817-456-91H-Benzimidazole-5-carbaldehyde58442-17-41H-Benzimidazole-5-carboxaldehyde3H-benzimidazole-5-carbaldehyde1H-benzo[d]imidazole-5-carbaldehyde1H-1,3-benzodiazole-6-carbaldehydeMFCD087414231h-benzo[d]imidazole-6-carbaldehyde3H-benzoimidazole-5-carbaldehyde

이름 더 보기

1H-벤즈이미다졸-5-카르복스알데히드5-Formyl-1H-benzimidazole1H-benzimidazole-5-formaldehyde1H-Benzoimidazole-5-carbaldehyde1H-Benzimidazole-6-carboxaldehyde

Benzimidazol-5-carbaldehydeAKOS015854548PS-4120SY002474benzimidazole-5-aldehydebenzimidazole-5-carbaldehydeSCHEMBL1160195SCHEMBL1160196

데이터베이스 식별자

CAS: 58442-17-4
PubChem CID: 10012038
DTXSID: DTXSID00434048
EC Number: 817-456-9
Nikkaji: J694.197D

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 158.5 · 158.5-161
끓는 점: 448 · 448.0±18.0 °C(Predicted)
밀도: 1.368 · 1.368±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 11.69 · 11.69±0.10(Predicted)
InChI: InChI=1S/C8H6N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-5H,(H,9,10)
InChIKey: ALCHVVTYAHQOFY-UHFFFAOYSA-N
SMILES: C1NC2=CC(C=O)=CC=C2N=1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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.