methyl 2-bromo-2-(3-bromophenyl)acetate

• ChemBase ID: 245310
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: C(=O)(C(c1cc(Br)ccc1)Br)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)Br)Br
• InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8H,1H3
• InChIKey: HYTMFNLQELTQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2-(3-bromophenyl)acetate
• IUPAC Traditional name: methyl 2-bromo-2-(3-bromophenyl)acetate
• Synonyms: methyl 2-bromo-2-(3-bromophenyl)acetate

Database IDs

• MDL Number: MFCD23144034
• PubChem SID: 164301220
• PubChem CID: 10686210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3505695
• LogD (pH = 7.4): 3.3505695
• Log P: 3.3505695
• Molar Refractivity: 57.1302 cm^3
• Polarizability: 22.440582 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.216

Product Information

• Purity: 95%