4-(3-氯苯基)-4-氧代丁酸

4-(3-Chlorophenyl)-4-oxobutanoic acid

HCID 2757828CAS 62903-14-4

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基本信息

标准SMILES: O=C(O)CCC(=O)c1cccc(Cl)c1
InChIKey: QRPFBMZLGJGHGD-UHFFFAOYSA-N
分子式: C10H9ClO3
平均分子量: 212.63 g/mol
单同位素质量: 212.02402183

名称与标识

首选名称: 4-(3-Chlorophenyl)-4-oxobutanoic acid
IUPAC: 4-(3-chlorophenyl)-4-oxobutanoic acid
中文名: 4-(3-氯苯基)-4-氧代丁酸
英文名: 4-(3-CHLOROPHENYL)-4-OXOBUTYRIC ACID
分子式: C10H9ClO3
分子量: 212.63

名称与别名

4-(3-chlorophenyl)-4-oxobutanoic acidRefChem:513159968-760-462903-14-44-(3-Chlorophenyl)-4-oxobutyric acidMFCD013200643-(3-chlorobenzoyl)propionic acid3-[3-chlorobenzoyl]propionic acid4-(3-Chlorophenyl)-4-oxobutanoicacid4-(3-chlorophenyl)-4-oxo-butanoic AcidSCHEMBL7396571DTXSID70374043

展开更多名称

3-氯-Γ-氧代苯丁酸4-(3-氯苯基)-4-氧代丁酸3-Chloro-γ-oxobenzenebutanoic acid3-Chloro-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 3-chloro-γ-oxo-

QRPFBMZLGJGHGD-UHFFFAOYSA-NMCA903143-(3-chlorobenzoyl)-propionic acidAB89273-Chloro-gamma-oxobenzenebutanoic acidAKOS010909367NS-02411SY238563

数据库标识

CAS: 62903-14-4
PubChem CID: 2757828
DTXSID: DTXSID70374043
EC Number: 968-760-4

性质

结构计算性质

XLogP: 1.9
极性表面积: 54.4 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 4
重原子: 14
形式电荷: 0
复杂度: 227

物理化学性质

熔点: 93 · 93-101°C
沸点: 406.7 · 406.7±30.0 °C(Predicted)
密度: 1.324 · 1.324±0.06 g/cm3(Predicted)
储存条件: 2 · 2-8°C
酸度系数(pKa): 4.44 · 4.44±0.17(Predicted)

安全与法规

GHS分类

GHS Classification · 4 条

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.