CAS 83-10-3 Antipyric acid (HCID 246564)

基本情報

CAS: 83-10-3
標準SMILES: Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: DHFYEFAILLBNHD-UHFFFAOYSA-N
分子式: C12H12N2O3
平均分子量: 232.23 g/mol
単同位体質量: 232.08479224

名称と識別子

優先名称: Antipyric acid
IUPAC: 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylic acid
現地名: 2,3-ジメチル-5-オキソ-1-フェニル-3-ピラゾリン-4-カルボン酸
英語名: Antipyrinecarboxylic acid
分子式: C12H12N2O3
分子量: 232.24

名称と別名

83-10-3Antipyric acid4-Antipyrinecarboxylic acidDTXSID502892071H-Pyrazole-4-carboxylic acid, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-RefChem:113239DTXCID50240353DHFYEFAILLBNHD-UHFFFAOYSA-N1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylic acidMFCD00020785ANTIPYRINECARBOXYLIC ACID

名称をさらに表示

2,3-ジメチル-5-オキソ-1-フェニル-3-ピラゾリン-4-カルボン酸1,5-ジメチル-3-オキソ-2-フェニル-2,3-ジヒドロ-1H-ピラゾール-4-カルボン酸112688NSC 59834RARECHEM AL BE 06631,5-dimethyl-3-oxo-2-phenyl-4-pyrazolecarboxylic acid1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxylic acid3-keto-1,5-dimethyl-2-phenyl-pyrazole-4-carboxylic acid

SCHEMBL1977361,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylicacidF505152,3-Dimethyl-1-phenyl-3-pyrazolin-5-one-4-carboxylic acid1H-Pyrazole-4-carboxylic acid,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid #1,5-Dimethyl-3-oxo-2-phen2,3-dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-carboxylic acid

データベース識別子

CAS: 83-10-3
PubChem CID: 246564
DTXSID: DTXSID50289207
EC Number: 635-123-4
Nikkaji: J1.429.794D

物性

構造計算による物性

XLogP: 0.9
極性表面積: 60.9 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 383

物理化学的性質

融点: 214 °C · 214 °C
沸点: 363 · 363.0±52.0 °C(Predicted)
比重(密度): 1.342 · 1.342±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 6.47 · 6.47±0.20(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)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.