Ethyl 2-cyano-3-phenylpropanoate

HCID 228103CAS 6731-58-4

基本情報

標準SMILES: CCOC(=O)C(C#N)Cc1ccccc1
InChIKey: SYKQOFCBFHMCJV-UHFFFAOYSA-N
分子式: C12H13NO2
平均分子量: 203.24 g/mol
単同位体質量: 203.09462866

名称と識別子

優先名称: Ethyl 2-cyano-3-phenylpropanoate
IUPAC: ethyl 2-cyano-3-phenylpropanoate
英語名: ethyl 2-cyano-3-phenyl-propanoate
分子式: C12H13NO2
分子量: 203.24

名称と別名

ethyl 2-cyano-3-phenylpropanoateDTXSID40281199RefChem:594341DTXCID90232353849-895-76731-58-4MFCD00067883NSC20717ethyl benzylcyanoacetate2-cyano-3-phenylpropionic acid ethyl esteralpha-cyanobenzenepropanoic acid ethyl esterSCHEMBL7391243

名称をさらに表示

ETHYL 2-CYANO-3-PHENYLPROPIONATEethyl 2-cyano-3-phenyl-propanoateBenzenepropanoic acid, α-cyano-, ethyl ester

SYKQOFCBFHMCJV-UHFFFAOYSA-Nethyl 2-cyano-3-phenylpro-panoatebenzyl-cyanoacetic acid ethyl esterNSC-20717AKOS017445778Ethyl 2-carbonitril-3-phenylpropanoateAS-60999SY023619

データベース識別子

CAS: 6731-58-4
PubChem CID: 228103
DTXSID: DTXSID40281199
EC Number: 849-895-7
Nikkaji: J1.449.217H

物性

構造計算による物性

XLogP: 2.4
極性表面積: 50.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 15
形式電荷: 0
複雑度: 248

物理化学的性質

沸点: 165 · 165-173 °C(Press: 15 Torr)
比重(密度): 1.095 · 1.095±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312 (100%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.