[3-(difluoromethoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 266217
• Molecular Formular: C8H10ClF2NO
• Molecular Mass: 209.6209064
• Monoisotopic Mass: 209.04189807
• SMILES: C(Oc1cc(CN)ccc1)(F)F.Cl
• Canonical SMILES: NCc1cccc(c1)OC(F)F.Cl
• InChI: InChI=1S/C8H9F2NO.ClH/c9-8(10)12-7-3-1-2-6(4-7)5-11;/h1-4,8H,5,11H2;1H
• InChIKey: DTGHRIRRKQGREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(difluoromethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(difluoromethoxy)phenyl]methanamine hydrochloride
• Synonyms: [3-(difluoromethoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD15209619
• PubChem SID: 164322127
• PubChem CID: 47002627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1086769
• LogD (pH = 7.4): -0.089726694
• Log P: 1.8681012
• Molar Refractivity: 41.0035 cm^3
• Polarizability: 15.696802 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.459

Product Information

• Purity: 95%