methyl 2-[4-(bromomethyl)phenyl]benzoate

• ChemBase ID: 162955
• Molecular Formular: C15H13BrO2
• Molecular Mass: 305.16652
• Monoisotopic Mass: 304.00989166
• SMILES: c1cc(ccc1c1ccccc1C(=O)OC)CBr
• Canonical SMILES: COC(=O)c1ccccc1c1ccc(cc1)CBr
• InChI: InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3
• InChIKey: RMXGTMRDXKUUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(bromomethyl)phenyl]benzoate
• IUPAC Traditional name: methyl 2-[4-(bromomethyl)phenyl]benzoate
• Synonyms: 2'-(Methoxycarbonyl)biphenyl-4-ylmethyl Bromide; Methyl 2-(4'-Bromomethylphenyl)benzoate; Methyl 4'-(Bromomethyl)-1,1'-biphenyl-2-carboxylate; 4'-Bromomethylbiphenyl-2-carboxylic Acid, Methyl Ester

Database IDs

• CAS Number: 114772-38-2
• PubChem SID: 162257090
• PubChem CID: 11012181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3966856
• LogD (pH = 7.4): 4.3966856
• Log P: 4.3966856
• Molar Refractivity: 76.0699 cm^3
• Polarizability: 30.101492 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Orange Solid
• Melting Point: 48-50°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

REFERENCES

• Kavitha, C. ., et al.: Bioorg. Med. Chem., 15, 7391 (2007)
• Gaonkar, S., et al.: Med. Chem. Res., 18, 221 (2007)