2-(2-bromophenoxy)-3-methylbutanoic acid

• ChemBase ID: 259708
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: O(C(C(=O)O)C(C)C)c1c(Br)cccc1
• Canonical SMILES: CC(C(C(=O)O)Oc1ccccc1Br)C
• InChI: InChI=1S/C11H13BrO3/c1-7(2)10(11(13)14)15-9-6-4-3-5-8(9)12/h3-7,10H,1-2H3,(H,13,14)
• InChIKey: DDJXREVQQNJVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenoxy)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2-bromophenoxy)-3-methylbutanoic acid
• Synonyms: 2-(2-bromophenoxy)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD09715447
• PubChem SID: 164315618
• PubChem CID: 22681041

CALCULATED PROPERTIES

• Acid pKa: 2.9406843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0022503
• LogD (pH = 7.4): 0.037346773
• Log P: 3.51857
• Molar Refractivity: 59.7181 cm^3
• Polarizability: 23.605019 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.58

Product Information

• Purity: 95%