[(2,3-dichlorophenyl)methyl](methyl)amine

• ChemBase ID: 66355
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: N(C)Cc1c(c(ccc1)Cl)Cl
• Canonical SMILES: CNCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C8H9Cl2N/c1-11-5-6-3-2-4-7(9)8(6)10/h2-4,11H,5H2,1H3
• InChIKey: GPHWXLUNCPECQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dichlorophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(2,3-dichlorophenyl)methyl](methyl)amine
• Synonyms: (2,3-Dichlorobenzyl)methylamine; N-(2,3-dichlorobenzyl)-N-methylamine

Database IDs

• CAS Number: 731827-07-9
• MDL Number: MFCD04632069
• PubChem SID: 162032093
• PubChem CID: 2060844

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.18768238
• LogD (pH = 7.4): 1.4095663
• Log P: 2.739684
• Molar Refractivity: 48.9156 cm^3
• Polarizability: 19.303654 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 188°C
• Hydrophobicity(logP): 2.816

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%