2-(4-chloro-3-fluorophenyl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 244944
• Molecular Formular: C9H10Cl2FN
• Molecular Mass: 222.0868032
• Monoisotopic Mass: 221.01743291
• SMILES: C1(CC1N)c1cc(c(cc1)Cl)F.Cl
• Canonical SMILES: NC1CC1c1ccc(c(c1)F)Cl.Cl
• InChI: InChI=1S/C9H9ClFN.ClH/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;/h1-3,6,9H,4,12H2;1H
• InChIKey: HUBHZRKHOYLABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)cyclopropan-1-amine hydrochloride
• Synonyms: 2-(4-chloro-3-fluorophenyl)cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22741283
• PubChem SID: 164300854
• PubChem CID: 71757627

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9101852
• LogD (pH = 7.4): -0.040177353
• Log P: 2.085629
• Molar Refractivity: 46.7178 cm^3
• Polarizability: 18.144014 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.334

Product Information

• Purity: 95%