3-bromo-4-propylbenzoic acid

• ChemBase ID: 796134
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(C(=O)O)cc(c(cc1)CCC)Br
• Canonical SMILES: CCCc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C10H11BrO2/c1-2-3-7-4-5-8(10(12)13)6-9(7)11/h4-6H,2-3H2,1H3,(H,12,13)
• InChIKey: VLXUNAMNAIRVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-propylbenzoic acid
• IUPAC Traditional name: 3-bromo-4-propylbenzoic acid
• Synonyms: 3-BroMo-4-propylbenzoic acid

Database IDs

• CAS Number: 1131615-01-4

CALCULATED PROPERTIES

• Acid pKa: 4.1224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4097571
• LogD (pH = 7.4): 0.7174156
• Log P: 3.80214
• Molar Refractivity: 55.1802 cm^3
• Polarizability: 20.940077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%