methyl (2Z)-2-(bromomethyl)-3-phenylprop-2-enoate

• ChemBase ID: 54989
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C(=O)(/C(=C/c1ccccc1)/CBr)OC
• Canonical SMILES: BrC/C(=C\c1ccccc1)/C(=O)OC
• InChI: InChI=1S/C11H11BrO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7+
• InChIKey: GIVCLXFKVGOEAT-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-2-(bromomethyl)-3-phenylprop-2-enoate
• IUPAC Traditional name: methyl (2Z)-2-(bromomethyl)-3-phenylprop-2-enoate
• Synonyms: 2-Propenoic acid, 2-(bromomethyl)-3-phenyl-, methyl ester

Database IDs

• CAS Number: 53059-43-1
• MDL Number: MFCD19442217
• PubChem SID: 162059752
• PubChem CID: 5904127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.17018
• LogD (pH = 7.4): 3.17018
• Log P: 3.17018
• Molar Refractivity: 59.9953 cm^3
• Polarizability: 22.810965 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%