methyl 2-(6-bromopyridin-2-yl)acetate

• ChemBase ID: 310038
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: n1c(CC(=O)OC)cccc1Br
• Canonical SMILES: COC(=O)Cc1cccc(n1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-6-3-2-4-7(9)10-6/h2-4H,5H2,1H3
• InChIKey: KSTQSTLAWKUGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-bromopyridin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(6-bromopyridin-2-yl)acetate
• Synonyms: methyl (6-bromo-2-pyridinyl)acetate

Database IDs

• CAS Number: 907191-65-5
• MDL Number: MFCD11045049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8993348
• LogD (pH = 7.4): 1.8993406
• Log P: 1.8993407
• Molar Refractivity: 48.0708 cm^3
• Polarizability: 18.698381 Å^3
• Polar Surface Area: 39.19 Å^2