tert-butyl 3-(bromomethyl)benzoate

• ChemBase ID: 249098
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: C(=O)(OC(C)(C)C)c1cc(CBr)ccc1
• Canonical SMILES: BrCc1cccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3
• InChIKey: FWVVBSNKXPFYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(bromomethyl)benzoate
• IUPAC Traditional name: tert-butyl 3-(bromomethyl)benzoate
• Synonyms: tert-butyl 3-(bromomethyl)benzoate; 3-Bromomethyl-benzoic acid tert-butyl ester

Database IDs

• CAS Number: 126062-63-3
• MDL Number: MFCD16620833
• PubChem SID: 164305008
• PubChem CID: 14591193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8034198
• LogD (pH = 7.4): 3.8034198
• Log P: 3.8034198
• Molar Refractivity: 64.7393 cm^3
• Polarizability: 24.78566 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.13

Product Information

• Purity: 95%; 98%