4-(4-bromophenoxy)-3-fluorobenzoic acid

• ChemBase ID: 262233
• Molecular Formular: C13H8BrFO3
• Molecular Mass: 311.1032232
• Monoisotopic Mass: 309.96408434
• SMILES: C(=O)(c1cc(c(Oc2ccc(Br)cc2)cc1)F)O
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C13H8BrFO3/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,(H,16,17)
• InChIKey: VQKWHIRWRKGTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenoxy)-3-fluorobenzoic acid
• IUPAC Traditional name: 4-(4-bromophenoxy)-3-fluorobenzoic acid
• Synonyms: 4-(4-bromophenoxy)-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD11529204
• PubChem SID: 164318143
• PubChem CID: 28605089

CALCULATED PROPERTIES

• Acid pKa: 4.0017505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5347693
• LogD (pH = 7.4): 0.8845054
• Log P: 4.0425706
• Molar Refractivity: 67.3942 cm^3
• Polarizability: 25.607357 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 4.887

Product Information

• Purity: 95%