4-(chloromethyl)-N-(4-methyl-3-nitrophenyl)benzamide

• ChemBase ID: 174080
• Molecular Formular: C15H13ClN2O3
• Molecular Mass: 304.72832
• Monoisotopic Mass: 304.06146997
• SMILES: ClCc1ccc(cc1)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])C
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C15H13ClN2O3/c1-10-2-7-13(8-14(10)18(20)21)17-15(19)12-5-3-11(9-16)4-6-12/h2-8H,9H2,1H3,(H,17,19)
• InChIKey: LXOWFSQVADIHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(4-methyl-3-nitrophenyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(4-methyl-3-nitrophenyl)benzamide
• Synonyms: 4-(Chloromethyl)-N-(4-methyl-3-nitrophenyl)benzamide; N-(4-Methyl-3-nitrophenyl)-4-chloromethylbenzamide

Database IDs

• CAS Number: 851319-32-9
• PubChem SID: 164229990
• PubChem CID: 29984082

CALCULATED PROPERTIES

• Acid pKa: 10.010418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1057653
• LogD (pH = 7.4): 4.104768
• Log P: 4.105778
• Molar Refractivity: 83.8243 cm^3
• Polarizability: 30.25367 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: THF
• Apperance: Brownish Solid
• Melting Point: 161-165°C