5-카복시벤지미다졸론메틸에스테르

methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

HCID 10352553

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 106429-57-6
표준 SMILES: COC(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: KZBROPAHLBJQQC-UHFFFAOYSA-N
분자식: C9H8N2O3
평균 분자량: 192.17 g/mol
단동위원소 질량: 192.05349212

이름 및 식별자

우선 이름: methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
IUPAC: methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
현지명: 5-카복시벤지미다졸론메틸에스테르
영어명: 5-CARBOXYBENZIMIDAZOLONE METHYL ESTER
분자식: C9H8N2O3
분자량: 192.17

이름 및 동의어

methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylateRefChem:814580867-387-3106429-57-6Methyl 2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylatemethyl 2-oxo-2,3-dihydro-1H-1,3-benzimidazole-5-carboxylateMFCD08457979methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylatemethyl 2-hydroxy-3H-benzo[d]imidazole-5-carboxylate1H-Benzimidazole-5-carboxylic acid, 2,3-dihydro-2-oxo-, methyl estermethyl 2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxylateDTXSID60438522

이름 더 보기

5-카복시벤지미다졸론메틸에스테르2-Oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid methyl ester5- CARBOXYBENZIMIDAZOLONE5-CARBOXYBENZIMIDAZOLONE METHYL ESTERmethyl 2-hydroxy-1H-benzo[d]imidazole-5-carboxylateMethyl 2,3-dihydro-2-oxo-1H-benzimidazole-5-carboxylate

Methyl 2-Oxo-2,3-dihydrobenzimidazole-5-carboxylateCCG-339693methyl 2-oxo-2,3-dihydro-1h-benzimidazole-5-carboxylateBP-20127CS-0054307EN300-961632-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid methyl esterMethyl 2-hydroxy-1H-benzimidazole-5-carboxylate

데이터베이스 식별자

CAS: 106429-57-6
PubChem CID: 10352553
DTXSID: DTXSID60438522
EC Number: 867-387-3

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 67.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 267

물리화학적 성질

녹는점: 312 · 312-313°
끓는 점: 221.2 · 221.2±19.0 °C(Predicted)
밀도: 1.325 · 1.325±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 11.54 · 11.54±0.30(Predicted)

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, 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.