3-(4-bromophenyl)-2-methylpropanoic acid

• ChemBase ID: 88309
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: OC(=O)C(Cc1ccc(cc1)Br)C
• Canonical SMILES: CC(C(=O)O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: KIXVFBKJEAPPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(4-bromophenyl)-2-methylpropanoic acid
• Synonyms: 3-(4-Bromophenyl)-2-methylpropionic acid; 2-(4-Bromobenzyl)propanoic acid; 3-(4-Bromophenyl)-2-methylpropanoic acid

Database IDs

• CAS Number: 66735-01-1
• MDL Number: MFCD12152839
• PubChem SID: 162075283
• PubChem CID: 21714191

CALCULATED PROPERTIES

• Acid pKa: 3.544438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4183878
• LogD (pH = 7.4): 0.005669593
• Log P: 3.3673017
• Molar Refractivity: 54.1639 cm^3
• Polarizability: 21.034931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.075

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%