2-메틸벤지미다졸-5-카르복실산

2-methyl-1H-benzimidazole-5-carboxylic acid

HCID 1132609

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 709-19-3
표준 SMILES: Cc1nc2ccc(C(=O)O)cc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
분자식: C9H8N2O2
평균 분자량: 176.175 g/mol
단동위원소 질량: 176.0585775

이름 및 식별자

우선 이름: 2-methyl-1H-benzimidazole-5-carboxylic acid
IUPAC: 2-Methyl-1H-benzimidazole-6-carboxylic acid
현지명: 2-메틸벤지미다졸-5-카르복실산
영어명: 2-Methylbenzimidazole-5-carboxylic acid
분자식: C9H8N2O2
분자량: 176.17

이름 및 동의어

2-메틸벤지미다졸-5-카르복실산2-methyl-1H-benzo[d]imidazole-6-carboxylic acid-1h-benzimidazoLBUTTPARK 81\09-95ZERENEX E/6026524TIMTEC-BB SBB0054502-METHYLBENZIMIDAZOLE-6-CARBOXYLIC ACID2-METHYLBENZIMIDAZOLE-5-CARBOXYLIC ACID2-methyl-1H-benzimidazole-6-carboxylate2-Methyl-5-benzimidazolecarboxylic acid.2-Methyl-3H-benzimidazole-5-carboxylic acid

데이터베이스 식별자

CAS: 709-19-3
PubChem CID: 1132609
DTXSID: DTXSID30360609
ChEMBL: CHEMBL482642
ChEBI: CHEBI:228515
EC Number: 640-758-5
Nikkaji: J2.218.906I

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 66 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 220

물리화학적 성질

녹는점: 301 · 301-302 °C(Solv: water (7732-18-5))
끓는 점: 307.77 °C · 307.77°C (rough estimate)
밀도: 1.2662 · 1.2662 (rough estimate)
굴절률: 1.557 · 1.5570 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 3.13 · 3.13±0.30(Predicted)
색상: 미색 또는 연한 회색에서 라일락색

화학적 성질

Light grey crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

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, 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 43 reports by companies from 5 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.