methyl (2Z)-3-bromoprop-2-enoate

• ChemBase ID: 64464
• Molecular Formular: C4H5BrO2
• Molecular Mass: 164.9853
• Monoisotopic Mass: 163.9472914
• SMILES: C(=C\Br)\C(=O)OC
• Canonical SMILES: COC(=O)/C=C\Br
• InChI: InChI=1S/C4H5BrO2/c1-7-4(6)2-3-5/h2-3H,1H3/b3-2-
• InChIKey: HGOGNLOBEAIJAM-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-bromoprop-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-bromoprop-2-enoate
• Synonyms: (Z)-3-Bromopropenoic acid methyl ester 95/5 Z/E

Database IDs

• CAS Number: 6214-22-8
• MDL Number: MFCD11109369
• PubChem SID: 162030203
• PubChem CID: 5371951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3940802
• LogD (pH = 7.4): 1.3940802
• Log P: 1.3940802
• Molar Refractivity: 29.6801 cm^3
• Polarizability: 11.614982 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%