2,6-dichloro-N-methylaniline hydrochloride

• ChemBase ID: 241188
• Molecular Formular: C7H8Cl3N
• Molecular Mass: 212.50412
• Monoisotopic Mass: 210.9722323
• SMILES: c1(c(Cl)cccc1Cl)NC.Cl
• Canonical SMILES: CNc1c(Cl)cccc1Cl.Cl
• InChI: InChI=1S/C7H7Cl2N.ClH/c1-10-7-5(8)3-2-4-6(7)9;/h2-4,10H,1H3;1H
• InChIKey: IPYMEACBPVDBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-methylaniline hydrochloride
• IUPAC Traditional name: N-methyl-2,6-dichloroaniline hydrochloride
• Synonyms: 2,6-dichloro-N-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD22421827
• PubChem SID: 164297098
• PubChem CID: 71756726

CALCULATED PROPERTIES

• Acid pKa: 18.103224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.653767
• LogD (pH = 7.4): 2.654109
• Log P: 2.6541133
• Molar Refractivity: 45.8614 cm^3
• Polarizability: 17.075462 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.475

Product Information

• Purity: 95%