1-N-methylbenzene-1,2-diamine dihydrochloride

• ChemBase ID: 55180
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: c1c(c(ccc1)NC)N.Cl.Cl
• Canonical SMILES: CNc1ccccc1N.Cl.Cl
• InChI: InChI=1S/C7H10N2.2ClH/c1-9-7-5-3-2-4-6(7)8;;/h2-5,9H,8H2,1H3;2*1H
• InChIKey: DKEONVNYXODZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methylbenzene-1,2-diamine dihydrochloride
• IUPAC Traditional name: 1-N-methylbenzene-1,2-diamine dihydrochloride
• Synonyms: N-Methylphenylene-1,2-diamine dihydrochloride; 2-(Methylamino)aniline dihydrochloride; N-Methylbenzene-1,2-diamine dihydrochloride

Database IDs

• CAS Number: 25148-68-9
• MDL Number: MFCD00042021
• PubChem SID: 162059943
• PubChem CID: 91296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5054294
• LogD (pH = 7.4): 0.6154971
• Log P: 0.617098
• Molar Refractivity: 40.9522 cm^3
• Polarizability: 14.460389 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false