[(2-chloro-5-nitrophenyl)methyl](methyl)amine hydrochloride

• ChemBase ID: 250857
• Molecular Formular: C8H10Cl2N2O2
• Molecular Mass: 237.0832
• Monoisotopic Mass: 236.01193293
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)CNC)[O-].Cl
• Canonical SMILES: CNCc1cc(ccc1Cl)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H9ClN2O2.ClH/c1-10-5-6-4-7(11(12)13)2-3-8(6)9;/h2-4,10H,5H2,1H3;1H
• InChIKey: FNYIDMOGGOATRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-5-nitrophenyl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(2-chloro-5-nitrophenyl)methyl](methyl)amine hydrochloride
• Synonyms: N-(2-chloro-5-nitrobenzyl)-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD08447234
• PubChem SID: 164306767
• PubChem CID: 45286048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71490264
• LogD (pH = 7.4): 0.964531
• Log P: 2.0756235
• Molar Refractivity: 51.4355 cm^3
• Polarizability: 19.317127 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%
• Salt Data: HCl