4-(3-chlorophenyl)-2-methylaniline

• ChemBase ID: 268465
• Molecular Formular: C13H12ClN
• Molecular Mass: 217.69408
• Monoisotopic Mass: 217.06582707
• SMILES: c1(cc(c(cc1)N)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1ccc(c(c1)C)N
• InChI: InChI=1S/C13H12ClN/c1-9-7-11(5-6-13(9)15)10-3-2-4-12(14)8-10/h2-8H,15H2,1H3
• InChIKey: KWZLGXBMZDGQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-2-methylaniline
• IUPAC Traditional name: 4-(3-chlorophenyl)-2-methylaniline
• Synonyms: 4-(3-chlorophenyl)-2-methylaniline

Database IDs

• MDL Number: MFCD08701585
• PubChem SID: 164324375
• PubChem CID: 23005189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9010248
• LogD (pH = 7.4): 3.9089098
• Log P: 3.9090114
• Molar Refractivity: 65.7406 cm^3
• Polarizability: 26.094475 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.021

Product Information

• Purity: 95%