2,3-dichloro-N-methylaniline

• ChemBase ID: 35596
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: c1(c(NC)cccc1Cl)Cl
• Canonical SMILES: CNc1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H7Cl2N/c1-10-6-4-2-3-5(8)7(6)9/h2-4,10H,1H3
• InChIKey: GWLLSHKYKAHDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-methylaniline
• IUPAC Traditional name: 2,3-dichloro-N-methylaniline
• Synonyms: N-(2,3-Dichlorophenyl)-N-methylamine

Database IDs

• MDL Number: MFCD00028229
• PubChem SID: 160998903
• PubChem CID: 10899189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6521926
• LogD (pH = 7.4): 2.654089
• Log P: 2.6541133
• Molar Refractivity: 45.8614 cm^3
• Polarizability: 17.099728 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false