(2-chloro-4-fluorophenyl)methanamine hydrochloride

• ChemBase ID: 100008
• Molecular Formular: C7H8Cl2FN
• Molecular Mass: 196.0495232
• Monoisotopic Mass: 195.00178284
• SMILES: NCc1c(cc(cc1)F)Cl.Cl
• Canonical SMILES: NCc1ccc(cc1Cl)F.Cl
• InChI: InChI=1S/C7H7ClFN.ClH/c8-7-3-6(9)2-1-5(7)4-10;/h1-3H,4,10H2;1H
• InChIKey: JRLSDBJQSHLCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00672962
• PubChem SID: 162086447
• PubChem CID: 2773618

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.113130726
• Log P: 1.8457608
• Molar Refractivity: 39.5526 cm^3
• Polarizability: 15.253965 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0928483

PROPERTIES

Safety Information

• Storage Warning: Corrosive