(4-bromopyridin-2-yl)methyl acetate

• ChemBase ID: 814504
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O(C(=O)C)Cc1nccc(c1)Br
• Canonical SMILES: CC(=O)OCc1cc(Br)ccn1
• InChI: InChI=1S/C8H8BrNO2/c1-6(11)12-5-8-4-7(9)2-3-10-8/h2-4H,5H2,1H3
• InChIKey: NAODUHQACVSGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromopyridin-2-yl)methyl acetate
• IUPAC Traditional name: (4-bromopyridin-2-yl)methyl acetate
• Synonyms: (4-bromopyridin-2-yl)methyl acetate

Database IDs

• CAS Number: 192642-94-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2789394
• LogD (pH = 7.4): 1.2795656
• Log P: 1.2795736
• Molar Refractivity: 46.9691 cm^3
• Polarizability: 18.64445 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%