3-bromo-4-(propan-2-yl)benzoic acid

• ChemBase ID: 288480
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: O=C(O)c1ccc(C(C)C)c(Br)c1
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)C(C)C
• InChI: InChI=1S/C10H11BrO2/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6H,1-2H3,(H,12,13)
• InChIKey: VLOPEDMMJXCNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 3-bromo-4-isopropylbenzoic acid
• Synonyms: 3-Bromo-4-isopropylbenzoic acid

Database IDs

• CAS Number: 99070-17-4
• MDL Number: MFCD11110860
• PubChem SID: 180674011
• PubChem CID: 18925780

CALCULATED PROPERTIES

• Acid pKa: 4.112751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.243011
• LogD (pH = 7.4): 0.5537102
• Log P: 3.6445906
• Molar Refractivity: 55.1278 cm^3
• Polarizability: 20.939505 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%