2-(2-chloro-4-fluorophenyl)propan-2-amine hydrochloride

• ChemBase ID: 274776
• Molecular Formular: C9H12Cl2FN
• Molecular Mass: 224.1026832
• Monoisotopic Mass: 223.03308297
• SMILES: c1(c(cc(cc1)F)Cl)C(N)(C)C.Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(N)(C)C.Cl
• InChI: InChI=1S/C9H11ClFN.ClH/c1-9(2,12)7-4-3-6(11)5-8(7)10;/h3-5H,12H2,1-2H3;1H
• InChIKey: CQNBHJGHRQJJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)propan-2-amine hydrochloride
• Synonyms: 2-(2-chloro-4-fluorophenyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD18838974
• PubChem SID: 164330686
• PubChem CID: 54593360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45604065
• LogD (pH = 7.4): 0.38267952
• Log P: 2.5429125
• Molar Refractivity: 48.6096 cm^3
• Polarizability: 18.915537 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 2.658

Product Information

• Purity: 95%