2-(aminomethyl)-3,4-dichloroaniline

• ChemBase ID: 798636
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: Nc1c(c(c(cc1)Cl)Cl)CN
• Canonical SMILES: NCc1c(N)ccc(c1Cl)Cl
• InChI: InChI=1S/C7H8Cl2N2/c8-5-1-2-6(11)4(3-10)7(5)9/h1-2H,3,10-11H2
• InChIKey: AUPHGODJXYLKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3,4-dichloroaniline
• IUPAC Traditional name: 2-(aminomethyl)-3,4-dichloroaniline
• Synonyms: 2-aminomethyl-3,4-dichlorophenylamine

Database IDs

• CAS Number: 147249-42-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3256667
• LogD (pH = 7.4): 0.17408809
• Log P: 1.4781777
• Molar Refractivity: 48.8414 cm^3
• Polarizability: 18.615707 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%