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

• ChemBase ID: 88952
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: Brc1ccc(cc1)C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: AKVOQXBQLXOEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-2-methylpropanoic acid
• Synonyms: 2-(4-Bromophenyl)(dimethyl)acetic acid; 2-(4-Bromophenyl)-2-methylpropionic acid; 2-(4-Bromophenyl)-2-methylpropanoic acid; 2-(4-Bromophenyl)-2-methylpropanoic Acid; 2-(4-Bromophenyl)-2,2'-dimethylacetic Acid

Database IDs

• CAS Number: 32454-35-6
• MDL Number: MFCD02684220
• PubChem SID: 162075838
• PubChem CID: 10933679

CALCULATED PROPERTIES

• Acid pKa: 3.392566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3840662
• LogD (pH = 7.4): 0.07396462
• Log P: 3.4787474
• Molar Refractivity: 54.0639 cm^3
• Polarizability: 21.032925 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 122-124°C; 123 - 125°C
• Hydrophobicity(logP): 2.985

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant//Light Sensitive

Product Information

• Purity: 95%