ethyl 3-bromoprop-2-enoate

• ChemBase ID: 84694
• Molecular Formular: C5H7BrO2
• Molecular Mass: 179.01188
• Monoisotopic Mass: 177.96294146
• SMILES: Br/C=C/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/Br
• InChI: InChI=1S/C5H7BrO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3
• InChIKey: UJTJVQIYRQALIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromoprop-2-enoate
• IUPAC Traditional name: ethyl 3-bromoprop-2-enoate
• Synonyms: Ethyl (2Z)-3-bromoprop-2-enoate; (Z) Ethyl 3-bromoacrylate

Database IDs

• CAS Number: 31930-34-4
• MDL Number: MFCD01566853
• PubChem SID: 162071810
• PubChem CID: 639790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7508881
• LogD (pH = 7.4): 1.7508881
• Log P: 1.7508881
• Molar Refractivity: 34.4287 cm^3
• Polarizability: 13.390072 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Lachrymatory/Keep Cold