2-(4-chlorophenyl)propan-1-amine

• ChemBase ID: 799585
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: C(C(C)c1ccc(cc1)Cl)N
• Canonical SMILES: NCC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C9H12ClN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
• InChIKey: FLACJAGRDZAFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)propan-1-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)propan-1-amine
• Synonyms: 2-(4-chlorophenyl)propan-1-amine

Database IDs

• CAS Number: 4806-79-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.65329856
• LogD (pH = 7.4): 0.05006894
• Log P: 2.356693
• Molar Refractivity: 48.5628 cm^3
• Polarizability: 19.160624 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%