5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43976
• Molecular Formular: C13H8Cl3NO2
• Molecular Mass: 316.56712
• Monoisotopic Mass: 314.96206154
• SMILES: n1(c(=O)c(cc(c1)C=O)Cl)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=Cc1cn(Cc2ccc(cc2Cl)Cl)c(=O)c(c1)Cl
• InChI: InChI=1S/C13H8Cl3NO2/c14-10-2-1-9(11(15)4-10)6-17-5-8(7-18)3-12(16)13(17)19/h1-5,7H,6H2
• InChIKey: DPSPEWBPEIMXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carbaldehyde
• Synonyms: 5-Chloro-1-(2,4-dichlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD11100228
• PubChem SID: 162048739
• PubChem CID: 30772105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1103237
• LogD (pH = 7.4): 3.1103237
• Log P: 3.1103237
• Molar Refractivity: 77.0293 cm^3
• Polarizability: 28.985792 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%