[1-(4-chlorophenyl)cyclopropyl]methanamine

• ChemBase ID: 144041
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: c1cc(ccc1C1(CC1)CN)Cl
• Canonical SMILES: NCC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClN/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4H,5-7,12H2
• InChIKey: VXHKUEKHNVGRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)cyclopropyl]methanamine
• IUPAC Traditional name: [1-(4-chlorophenyl)cyclopropyl]methanamine
• Synonyms: 1-[1-(4-chlorophenyl)cyclopropyl]methanamine; 1-[1-(4-Chlorophenyl)cyclopropyl]methanamine; [1-(4-chlorophenyl)cyclopropyl]methanamine

Database IDs

• CAS Number: 69385-29-1
• MDL Number: MFCD06213095
• PubChem SID: 162238258
• PubChem CID: 4120166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7140637
• LogD (pH = 7.4): 0.24737456
• Log P: 2.270968
• Molar Refractivity: 51.1587 cm^3
• Polarizability: 20.271053 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C10H12ClN

DETAILS

Sigma Aldrich - CBR00039

Other Notes
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