(6-chloropyridin-3-yl)methyl acetate

• ChemBase ID: 41502
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(Cl)ccc(c1)COC(=O)C
• Canonical SMILES: CC(=O)OCc1ccc(nc1)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-6(11)12-5-7-2-3-8(9)10-4-7/h2-4H,5H2,1H3
• InChIKey: LWRPSHVPTVBZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)methyl acetate
• IUPAC Traditional name: (6-chloropyridin-3-yl)methyl acetate
• Synonyms: (6-Chloro-3-pyridinyl)methyl acetate

Database IDs

• MDL Number: MFCD04973731
• PubChem SID: 162046265
• PubChem CID: 2763988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.253564
• LogD (pH = 7.4): 1.2535708
• Log P: 1.2535709
• Molar Refractivity: 45.7346 cm^3
• Polarizability: 17.698671 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92 °C @ 0.01 mm Hg; 92°C/0.01mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%