2,5-difluoro-N-methylaniline hydrochloride

• ChemBase ID: 266934
• Molecular Formular: C7H8ClF2N
• Molecular Mass: 179.5949264
• Monoisotopic Mass: 179.03133338
• SMILES: c1(cc(ccc1F)F)NC.Cl
• Canonical SMILES: CNc1cc(F)ccc1F.Cl
• InChI: InChI=1S/C7H7F2N.ClH/c1-10-7-4-5(8)2-3-6(7)9;/h2-4,10H,1H3;1H
• InChIKey: DCNLJRUBOFXMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-N-methylaniline hydrochloride
• IUPAC Traditional name: 2,5-difluoro-N-methylaniline hydrochloride
• Synonyms: 2,5-difluoro-N-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD16040099
• PubChem SID: 164322844
• PubChem CID: 47002877

CALCULATED PROPERTIES

• Acid pKa: 17.891762
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7311355
• LogD (pH = 7.4): 1.7314241
• Log P: 1.7314278
• Molar Refractivity: 36.6846 cm^3
• Polarizability: 12.725459 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%