N-[(2,4-dichlorophenyl)methyl]-3-nitroaniline

• ChemBase ID: 33226
• Molecular Formular: C13H10Cl2N2O2
• Molecular Mass: 297.1367
• Monoisotopic Mass: 296.01193293
• SMILES: c1(cc(c(cc1)CNc1cc(ccc1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10Cl2N2O2/c14-10-5-4-9(13(15)6-10)8-16-11-2-1-3-12(7-11)17(18)19/h1-7,16H,8H2
• InChIKey: ISZOLSBJININMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-3-nitroaniline
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-3-nitroaniline
• Synonyms: N-(2,4-Dichlorobenzyl)-N-(3-nitrophenyl)amine

Database IDs

• MDL Number: MFCD12026777
• PubChem SID: 160996533
• PubChem CID: 25219122

CALCULATED PROPERTIES

• Acid pKa: 18.822422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.318174
• LogD (pH = 7.4): 4.3185654
• Log P: 4.3185706
• Molar Refractivity: 77.7987 cm^3
• Polarizability: 28.554554 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false