2-(4-bromophenoxy)-6-chloropyridine-4-carboxylic acid

• ChemBase ID: 241273
• Molecular Formular: C12H7BrClNO3
• Molecular Mass: 328.54588
• Monoisotopic Mass: 326.92978277
• SMILES: n1c(cc(C(=O)O)cc1Cl)Oc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Oc1nc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C12H7BrClNO3/c13-8-1-3-9(4-2-8)18-11-6-7(12(16)17)5-10(14)15-11/h1-6H,(H,16,17)
• InChIKey: LAKPTMCUSSUIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-6-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenoxy)-6-chloropyridine-4-carboxylic acid
• Synonyms: 2-(4-bromophenoxy)-6-chloropyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06208652
• PubChem SID: 164297183
• PubChem CID: 43343463

CALCULATED PROPERTIES

• Acid pKa: 3.547296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1547143
• LogD (pH = 7.4): 0.74016154
• Log P: 4.1008754
• Molar Refractivity: 71.2005 cm^3
• Polarizability: 27.010134 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 4.516

Product Information

• Purity: 95%