Ethyl 2-bromo-3-phenylpropanoate

HCID 4737529

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Basic information

CAS: 39149-82-1
Standard SMILES: CCOC(=O)C(Br)Cc1ccccc1
InChIKey: MVCUFNYFDQMSTE-UHFFFAOYSA-N
Molecular formula: C11H13BrO2
Average molar mass: 257.12 g/mol
Monoisotopic mass: 256.00989176

Names & identifiers

Preferred name: Ethyl 2-bromo-3-phenylpropanoate
IUPAC: ethyl 2-bromo-3-phenylpropanoate
English name: BENZENEPROPANOIC ACID,A-BROMO-,ETHYL ESTER
Molecular formula: C11H13BrO2
Molecular weight: 257.12

Names & synonyms

ethyl 2-bromo-3-phenylpropanoate39149-82-1DTXSID20406141RefChem:342684DTXCID00356993815-428-0Ethyl 2-Bromo-3-phenylpropionateMFCD01910053Ethyl a-Bromo-b-phenylpropionate 90%Ethyl alpha-Bromo-beta-phenylpropionate 90per centEthyl |A-Bromo-|A-phenylpropionate 90%Ethyl 2-bromo-3-phenyl-propanoate

Show more names

Ethyl α-BroMohydrocinnaMateEthyl a-Bromo--phenylpropionateEthyl α-BroMo-β-phenylpropionateEthyl ±-Bromo-2-phenylpropionateEthyl α-Bromo-β-phenylpropionate 90%Ethyl α-Bromo-β-phenylpropionate 90%BENZENEPROPANOIC ACID,α-BROMO-,ETHYL ESTERBENZENEPROPANOIC ACID,A-BROMO-,ETHYL ESTER

101308-40-1BromhydrozimmtsaureathylesterSCHEMBL2340596ethyl2-bromo-3-phenylpropanoateMVCUFNYFDQMSTE-UHFFFAOYSA-NPBA14982AKOS002663164AKOS016042945

Database identifiers

CAS: 39149-82-1
PubChem CID: 4737529
DTXSID: DTXSID20406141
EC Number: 815-428-0
Nikkaji: J360.084J

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 176

Physicochemical properties

Boiling point: 110 · 110-115°C Oil Pump
Density: 1.361 · 1.361±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Clear Colourless to Yellow Liquid
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 315 · H315-H302-H335-H318
Precautionary statements: 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H315-H302-H335-H318
Precautionary statements: P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501