1-(5-bromopyridin-2-yl)ethan-1-one

• ChemBase ID: 67897
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1(ccc(cn1)Br)C(=O)C
• Canonical SMILES: Brc1ccc(nc1)C(=O)C
• InChI: InChI=1S/C7H6BrNO/c1-5(10)7-3-2-6(8)4-9-7/h2-4H,1H3
• InChIKey: IDZRAUUUHXQGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)ethanone
• Synonyms: 2-Acetyl-5-bromopyridine; 2-Acetyl-5-BroMopyridine; 1-(5-BROMO-PYRIDIN-2-YL)-ETHANONE; 1-(5-Bromopyridin-2-yl)ethan-1-one; 2-Acetyl-5-bromopyridine 98%

Database IDs

• CAS Number: 139042-59-4; 214701-49-2
• MDL Number: MFCD04974523
• PubChem SID: 162033632
• PubChem CID: 23145345

CALCULATED PROPERTIES

• Acid pKa: 14.952078
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4678106
• LogD (pH = 7.4): 1.4678236
• Log P: 1.4678239
• Molar Refractivity: 41.5547 cm^3
• Polarizability: 16.061073 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%