2-(2-bromophenyl)-2-methylpropanoic acid

• ChemBase ID: 90655
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: Brc1ccccc1C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccccc1Br)(C)C
• InChI: InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-5-3-4-6-8(7)11/h3-6H,1-2H3,(H,12,13)
• InChIKey: FLSGJYHPNFXLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113948-00-8
• PubChem SID: 162077432
• PubChem CID: 14112224

CALCULATED PROPERTIES

• Acid pKa: 3.3337986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3280135
• LogD (pH = 7.4): 0.060027484
• Log P: 3.4787474
• Molar Refractivity: 54.0639 cm^3
• Polarizability: 21.033709 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive