1-(4-chlorophenyl)cyclopropan-1-amine

• ChemBase ID: 273610
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: C1(CC1)(c1ccc(cc1)Cl)N
• Canonical SMILES: NC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClN/c10-8-3-1-7(2-4-8)9(11)5-6-9/h1-4H,5-6,11H2
• InChIKey: MUJWLBCYTZYEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)cyclopropan-1-amine
• IUPAC Traditional name: 1-(4-chlorophenyl)cyclopropan-1-amine
• Synonyms: 1-(4-chlorophenyl)cyclopropan-1-amine; 1-(4-chlorophenyl)cyclopropanamine

Database IDs

• CAS Number: 72934-36-2
• MDL Number: MFCD07371527
• PubChem SID: 164329520
• PubChem CID: 11344213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.89967394
• LogD (pH = 7.4): 0.0046550515
• Log P: 2.0923922
• Molar Refractivity: 46.437 cm^3
• Polarizability: 18.5057 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%; 98%