Benzenepropanoic acid, b-(nitromethyl)-, methyl ester

HCID 10537045CAS 34687-03-1

基本信息

标准SMILES: COC(=O)CC(C[N+](=O)[O-])c1ccccc1
InChIKey: ZJFQGMLHRHGKEV-UHFFFAOYSA-N
分子式: C11H13NO4
平均分子量: 223.22 g/mol

名称与标识

首选名称: Benzenepropanoic acid, b-(nitromethyl)-, methyl ester
IUPAC: methyl 4-nitro-3-phenylbutanoate
中文名: β-(NitroMethyl)benzenepropanoic Acid Methyl Ester
英文名: β-(NitroMethyl)benzenepropanoic Acid Methyl Ester
分子式: C11H13NO4
分子量: 223.23

名称与别名

34687-03-1RefChem:563639BENZENEPROPANOIC ACID, B-(NITROMETHYL)-, METHYL ESTER696-117-5methyl 4-nitro-3-phenylbutanoatebeta-(Nitromethyl)benzenepropanoic Acid Methyl Esterb-(Nitromethyl)benzenepropanoic Acid Methyl EsterMethyl 4-Nitro-3-phenylbutanoate; Methyl 4-Nitro-3-phenylbutyrateSCHEMBL698333methyl4-nitro-3-phenylbutanoateZJFQGMLHRHGKEV-UHFFFAOYSA-ZJFQGMLHRHGKEV-UHFFFAOYSA-N

展开更多名称

4-硝基-3-苯基丁酸甲酯Β-(NITROMETHYL)BENZENEPROPANOIC ACID METHYL ESTERβ-(Nitromethyl)benzenepropanoic Acid Methyl EsterBenzenepropanoic acid, β-(nitromethyl)-, methyl esterβ-(Nitromethyl)benzenepropanoic Acid Methyl Ester, CAS 34687-03-1

JBA68703AKOS0331993724-Nitro-3-phenylbutyric acid methyl ester4-nitro-3-phenyl-butyric acid methyl ester4-nitro-3-phenylbutanoic acid methyl esterCS-0257251EN300-66694Z1065614094

数据库标识

CAS: 34687-03-1
PubChem CID: 10537045
EC Number: 696-117-5
Nikkaji: J1.738.622K

性质

结构计算性质

XLogP: 1.6
极性表面积: 72.1 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 5
重原子: 16
形式电荷: 0
复杂度: 243

物理化学性质

熔点: 37 °C · 37 °C
沸点: 346 · 346.0±35.0 °C(Predicted)
密度: 1.182 · 1.182±0.06 g/cm3(Predicted)
溶解度: Chloroform, DCM, DMSO, Ethyl Acetate
酸度系数(pKa): 7.83 · 7.83±0.38(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.