(4-chlorophenyl)(cyclopropyl)methanamine

• ChemBase ID: 245231
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C1(CC1)C(c1ccc(cc1)Cl)N
• Canonical SMILES: NC(c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C10H12ClN/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10H,1-2,12H2
• InChIKey: VOLXFYJGXYAYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(cyclopropyl)methanamine
• IUPAC Traditional name: (4-chlorophenyl)(cyclopropyl)methanamine
• Synonyms: (4-chlorophenyl)(cyclopropyl)methylamine

Database IDs

• CAS Number: 123312-22-1
• MDL Number: MFCD05191965
• PubChem SID: 164301141
• PubChem CID: 5155531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46411535
• LogD (pH = 7.4): 0.2738284
• Log P: 2.5434034
• Molar Refractivity: 50.9484 cm^3
• Polarizability: 20.349655 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%