1-[(2-chloro-6-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43255
• Molecular Formular: C13H9ClFNO2
• Molecular Mass: 265.6674632
• Monoisotopic Mass: 265.03058443
• SMILES: n1(Cc2c(Cl)cccc2F)c(=O)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(=O)n(c1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H9ClFNO2/c14-11-2-1-3-12(15)10(11)7-16-6-9(8-17)4-5-13(16)18/h1-6,8H,7H2
• InChIKey: KDMZTSGPBFXPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-6-oxopyridine-3-carbaldehyde
• Synonyms: 1-(2-Chloro-6-fluorobenzyl)-1,6-dihydro-6-oxopyridine-3-carboxaldehyde; 1-(2-Chloro-6-fluorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD09817431
• PubChem SID: 162048018
• PubChem CID: 24213809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9881953
• LogD (pH = 7.4): 1.9881953
• Log P: 1.9881953
• Molar Refractivity: 67.6496 cm^3
• Polarizability: 24.900045 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%