2-bromo-4-tert-butylbenzoic acid

• ChemBase ID: 291873
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: CC(C)(C)c1cc(Br)c(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C11H13BrO2/c1-11(2,3)7-4-5-8(10(13)14)9(12)6-7/h4-6H,1-3H3,(H,13,14)
• InChIKey: ZLTIYXKXOZKGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butylbenzoic acid
• IUPAC Traditional name: 2-bromo-4-tert-butylbenzoic acid
• Synonyms: 2-Bromo-4-(tert-butyl)benzoic acid

Database IDs

• CAS Number: 6332-96-3
• MDL Number: MFCD11040238
• PubChem SID: 180677404
• PubChem CID: 236352

CALCULATED PROPERTIES

• Acid pKa: 3.4023633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8593237
• LogD (pH = 7.4): 0.5423205
• Log P: 3.9446375
• Molar Refractivity: 59.6029 cm^3
• Polarizability: 22.754452 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%