(4-chloro-2-fluorophenyl)methanamine hydrochloride

• ChemBase ID: 94477
• Molecular Formular: C7H8Cl2FN
• Molecular Mass: 196.0495232
• Monoisotopic Mass: 195.00178284
• SMILES: NCc1c(cc(cc1)Cl)F.Cl
• Canonical SMILES: NCc1ccc(cc1F)Cl.Cl
• InChI: InChI=1S/C7H7ClFN.ClH/c8-6-2-1-5(4-10)7(9)3-6;/h1-3H,4,10H2;1H
• InChIKey: DFRJZBWKVAXYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-fluorophenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-chloro-2-fluorophenyl)methanamine hydrochloride
• Synonyms: 4-Chloro-2-fluorobenzylamine hydrochloride 98%

Database IDs

• CAS Number: 202982-63-6
• MDL Number: MFCD00143286
• PubChem SID: 162081131
• PubChem CID: 2724909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0492563
• LogD (pH = 7.4): 0.28901216
• Log P: 1.8457608
• Molar Refractivity: 39.5526 cm^3
• Polarizability: 15.249492 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-245°C

Safety Information

• Storage Warning: Corrosive