methyl 3-bromo-5-tert-butylbenzoate

• ChemBase ID: 287356
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: O=C(OC)c1cc(C(C)(C)C)cc(Br)c1
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1)C(C)(C)C
• InChI: InChI=1S/C12H15BrO2/c1-12(2,3)9-5-8(11(14)15-4)6-10(13)7-9/h5-7H,1-4H3
• InChIKey: XKPPDPWHRHLELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-5-tert-butylbenzoate
• IUPAC Traditional name: methyl 3-bromo-5-tert-butylbenzoate
• Synonyms: Methyl 3-bromo-5-(tert-butyl)benzoate; METHYL-3-TERT-BUTYL-5-BROMO-BENZOATE

Database IDs

• CAS Number: 560131-64-8
• PubChem SID: 180672887
• PubChem CID: 21075153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2905316
• LogD (pH = 7.4): 4.2905316
• Log P: 4.2905316
• Molar Refractivity: 64.372 cm^3
• Polarizability: 24.806133 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%