2-(aminomethyl)-4-chloroaniline

• ChemBase ID: 811367
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: Nc1c(cc(cc1)Cl)CN
• Canonical SMILES: NCc1cc(Cl)ccc1N
• InChI: InChI=1S/C7H9ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,4,9-10H2
• InChIKey: DUDVJYRAOLMJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-chloroaniline
• IUPAC Traditional name: 2-(aminomethyl)-4-chloroaniline
• Synonyms: 2-AMINOMETHYL-4-CHLORO-PHENYLAMINE

Database IDs

• CAS Number: 108047-39-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0185149
• LogD (pH = 7.4): -0.67422825
• Log P: 0.874133
• Molar Refractivity: 44.0366 cm^3
• Polarizability: 16.681635 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%