tert-butyl 4-(bromomethyl)benzoate

• ChemBase ID: 67273
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: C(=O)(c1ccc(cc1)CBr)OC(C)(C)C
• Canonical SMILES: BrCc1ccc(cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
• InChIKey: GSIBTIUXYYFCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(bromomethyl)benzoate
• IUPAC Traditional name: tert-butyl 4-(bromomethyl)benzoate
• Synonyms: tert-Butyl 4-(bromomethyl)benzoate; 4-(Bromomethyl)benzoic acid tert-butyl ester; tert-Butyl 4-(bromomethyl)benzoate; 4-Bromomethylbenzoic acid tert-butyl ester

Database IDs

• CAS Number: 108052-76-2
• MDL Number: MFCD04973450
• PubChem SID: 162033009
• PubChem CID: 11414578

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: 24.785618 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; 否

Product Information

• Purity: 95%; 95+%; 97%