3-(difluoromethyl)aniline hydrochloride

• ChemBase ID: 267643
• Molecular Formular: C7H8ClF2N
• Molecular Mass: 179.5949264
• Monoisotopic Mass: 179.03133338
• SMILES: c1(C(F)F)cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)C(F)F.Cl
• InChI: InChI=1S/C7H7F2N.ClH/c8-7(9)5-2-1-3-6(10)4-5;/h1-4,7H,10H2;1H
• InChIKey: OLXFMDJJSLZYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 3-(difluoromethyl)aniline hydrochloride
• Synonyms: 3-(difluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD16547606
• PubChem SID: 164323553
• PubChem CID: 47003068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5274163
• LogD (pH = 7.4): 1.5333319
• Log P: 1.5334078
• Molar Refractivity: 35.8424 cm^3
• Polarizability: 12.773913 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%