2-(2-chloro-6-fluorophenyl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 278318
• Molecular Formular: C9H10Cl2FN
• Molecular Mass: 222.0868032
• Monoisotopic Mass: 221.01743291
• SMILES: C1(CC1N)c1c(F)cccc1Cl.Cl
• Canonical SMILES: NC1CC1c1c(F)cccc1Cl.Cl
• InChI: InChI=1S/C9H9ClFN.ClH/c10-6-2-1-3-7(11)9(6)5-4-8(5)12;/h1-3,5,8H,4,12H2;1H
• InChIKey: PEXPJWWSZHZJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)cyclopropan-1-amine hydrochloride
• Synonyms: 2-(2-chloro-6-fluorophenyl)cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982534
• PubChem SID: 164334228
• PubChem CID: 53536957

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8936178
• LogD (pH = 7.4): 0.109045416
• Log P: 2.085629
• Molar Refractivity: 46.7178 cm^3
• Polarizability: 18.125406 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.334

Product Information

• Purity: 95%