6-chloro-4-methoxypyridine-3-carbaldehyde

• ChemBase ID: 112998
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(cc(nc1)Cl)OC)C=O
• Canonical SMILES: COc1cc(Cl)ncc1C=O
• InChI: InChI=1S/C7H6ClNO2/c1-11-6-2-7(8)9-3-5(6)4-10/h2-4H,1H3
• InChIKey: MJKBQIXGOHBBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-methoxypyridine-3-carbaldehyde
• Synonyms: 6-chloro-4-methoxypyridine-3-carbaldehyde

Database IDs

• PubChem SID: 162106816
• PubChem CID: 71300226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1345719
• LogD (pH = 7.4): 1.1346257
• Log P: 1.1346263
• Molar Refractivity: 42.8144 cm^3
• Polarizability: 15.853875 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 103 °C

Product Information

• Purity: >97%