3-(6-bromopyridin-2-yl)benzoic acid

• ChemBase ID: 66415
• Molecular Formular: C12H8BrNO2
• Molecular Mass: 278.10142
• Monoisotopic Mass: 276.9738405
• SMILES: C(=O)(c1cc(ccc1)c1cccc(n1)Br)O
• Canonical SMILES: Brc1cccc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H8BrNO2/c13-11-6-2-5-10(14-11)8-3-1-4-9(7-8)12(15)16/h1-7H,(H,15,16)
• InChIKey: ZDYRWCJTVMPARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromopyridin-2-yl)benzoic acid
• IUPAC Traditional name: 3-(6-bromopyridin-2-yl)benzoic acid
• Synonyms: 3-(6-Bromopyridin-2-yl)benzoic acid

Database IDs

• CAS Number: 914349-44-3
• MDL Number: MFCD05864809
• PubChem SID: 162032153
• PubChem CID: 40428570

CALCULATED PROPERTIES

• Acid pKa: 3.9572701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8696867
• LogD (pH = 7.4): 0.2372915
• Log P: 3.4205067
• Molar Refractivity: 64.3865 cm^3
• Polarizability: 25.48827 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%