3-chloro-N-[(4-chlorophenyl)methyl]aniline

• ChemBase ID: 249202
• Molecular Formular: C13H11Cl2N
• Molecular Mass: 252.13914
• Monoisotopic Mass: 251.02685472
• SMILES: N(c1cc(Cl)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNc1cccc(c1)Cl
• InChI: InChI=1S/C13H11Cl2N/c14-11-6-4-10(5-7-11)9-16-13-3-1-2-12(15)8-13/h1-8,16H,9H2
• InChIKey: BEJIQMDHIFFIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(4-chlorophenyl)methyl]aniline
• IUPAC Traditional name: 3-chloro-N-[(4-chlorophenyl)methyl]aniline
• Synonyms: 3-chloro-N-[(4-chlorophenyl)methyl]aniline

Database IDs

• MDL Number: MFCD11116133
• PubChem SID: 164305112
• PubChem CID: 17604650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3750987
• LogD (pH = 7.4): 4.3785424
• Log P: 4.3785863
• Molar Refractivity: 70.474 cm^3
• Polarizability: 26.622591 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.817

Product Information

• Purity: 95%