3-(4-bromo-3-methylphenyl)propanoic acid

• ChemBase ID: 235637
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(c(ccc(c1)CCC(=O)O)Br)C
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)C)Br
• InChI: InChI=1S/C10H11BrO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
• InChIKey: ZUKLUVVKWMUNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-3-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-bromo-3-methylphenyl)propanoic acid
• Synonyms: 3-(4-bromo-3-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD14539086
• PubChem SID: 164291547
• PubChem CID: 69201637

CALCULATED PROPERTIES

• Acid pKa: 3.6301715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4714934
• LogD (pH = 7.4): 0.005465477
• Log P: 3.3377368
• Molar Refractivity: 54.6306 cm^3
• Polarizability: 20.965712 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.265

Product Information

• Purity: 95%