6-(bromomethyl)-3-cyanopyridin-2-yl acetate

• ChemBase ID: 299928
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: C(=O)(C)Oc1nc(ccc1C#N)CBr
• Canonical SMILES: BrCc1ccc(c(n1)OC(=O)C)C#N
• InChI: InChI=1S/C9H7BrN2O2/c1-6(13)14-9-7(5-11)2-3-8(4-10)12-9/h2-3H,4H2,1H3
• InChIKey: KRLBCAXBCMWUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-3-cyanopyridin-2-yl acetate
• IUPAC Traditional name: 6-(bromomethyl)-3-cyanopyridin-2-yl acetate
• Synonyms: 6-Bromomethyl-3-cyano-2-pyridyl acetate; 2-Acetoxy-6-bromomethyl-3-cyanopyridine

Database IDs

• MDL Number: MFCD22682930
• PubChem SID: 180685459
• PubChem CID: 71741376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6675972
• LogD (pH = 7.4): 1.6675973
• Log P: 1.6675973
• Molar Refractivity: 53.3968 cm^3
• Polarizability: 20.421957 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%