CAS 106429-57-6 methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate (HCID 10352553)

基本情報

CAS: 106429-57-6
標準SMILES: COC(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: KZBROPAHLBJQQC-UHFFFAOYSA-N
分子式: C9H8N2O3
平均分子量: 192.17 g/mol
単同位体質量: 192.05349212

名称と識別子

優先名称: methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
IUPAC: methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
現地名: 2-オキソ-2,3-ジヒドロ-1H-1,3-ベンズイミダゾール-5-カルボン酸メチル
英語名: 5-CARBOXYBENZIMIDAZOLONE METHYL ESTER
分子式: C9H8N2O3
分子量: 192.17

名称と別名

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

名称をさらに表示

2-オキソ-2,3-ジヒドロ-1H-1,3-ベンズイミダゾール-5-カルボン酸メチル2-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

物性

構造計算による物性

XLogP: 0.4
極性表面積: 67.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 267

物理化学的性質

融点: 312 · 312-313°
沸点: 221.2 · 221.2±19.0 °C(Predicted)
比重(密度): 1.325 · 1.325±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 11.54 · 11.54±0.30(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.