1-(4-bromopyridin-2-yl)ethan-1-one

• ChemBase ID: 291799
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: CC(=O)c1nccc(Br)c1
• Canonical SMILES: CC(=O)c1cc(Br)ccn1
• InChI: InChI=1S/C7H6BrNO/c1-5(10)7-4-6(8)2-3-9-7/h2-4H,1H3
• InChIKey: NVVSJVCWQHRSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromopyridin-2-yl)ethanone
• Synonyms: 1-(4-Bromopyridin-2-yl)ethanone

Database IDs

• CAS Number: 1060805-69-7
• MDL Number: MFCD13189212
• PubChem SID: 180677330
• PubChem CID: 23437052

CALCULATED PROPERTIES

• Acid pKa: 14.867952
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4677625
• LogD (pH = 7.4): 1.467823
• Log P: 1.4678239
• Molar Refractivity: 41.5547 cm^3
• Polarizability: 16.057045 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%