2,6-dichloro-4-methylaniline

• ChemBase ID: 289238
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: Nc1c(Cl)cc(C)cc1Cl
• Canonical SMILES: Cc1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C7H7Cl2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
• InChIKey: HMUDNHJDRNNRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methylaniline
• IUPAC Traditional name: 2,6-dichloro-4-methylaniline
• Synonyms: 2,6-Dichloro-4-methylaniline

Database IDs

• CAS Number: 56461-98-4
• MDL Number: MFCD00190134
• PubChem SID: 180674769
• PubChem CID: 3017030

CALCULATED PROPERTIES

• Acid pKa: 18.669703
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8657472
• LogD (pH = 7.4): 2.8658295
• Log P: 2.8658307
• Molar Refractivity: 45.4092 cm^3
• Polarizability: 17.000828 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%