methyl 2-bromo-3-phenylpropanoate

• ChemBase ID: 283918
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C(=O)(C(Cc1ccccc1)Br)OC
• Canonical SMILES: COC(=O)C(Cc1ccccc1)Br
• InChI: InChI=1S/C10H11BrO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
• InChIKey: OUCLVXLFVUBZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-bromo-3-phenylpropanoate
• Synonyms: methyl 2-bromo-3-phenylpropanoate

Database IDs

• MDL Number: MFCD07786597
• PubChem SID: 180669449
• PubChem CID: 10538169

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.870478
• LogD (pH = 7.4): 2.870478
• Log P: 2.870478
• Molar Refractivity: 54.2624 cm^3
• Polarizability: 21.183878 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%