[2-(difluoromethoxy)-3-methoxyphenyl]methanamine hydrochloride

• ChemBase ID: 273876
• Molecular Formular: C9H12ClF2NO2
• Molecular Mass: 239.6468864
• Monoisotopic Mass: 239.05246275
• SMILES: c1(OC(F)F)c(CN)cccc1OC.Cl
• Canonical SMILES: NCc1cccc(c1OC(F)F)OC.Cl
• InChI: InChI=1S/C9H11F2NO2.ClH/c1-13-7-4-2-3-6(5-12)8(7)14-9(10)11;/h2-4,9H,5,12H2,1H3;1H
• InChIKey: REZMFMNZVJTEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(difluoromethoxy)-3-methoxyphenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-(difluoromethoxy)-3-methoxyphenyl]methanamine hydrochloride
• Synonyms: [2-(difluoromethoxy)-3-methoxyphenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD18785572
• PubChem SID: 164329786
• PubChem CID: 54592957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1581315
• LogD (pH = 7.4): 0.23849513
• Log P: 1.7104299
• Molar Refractivity: 47.4667 cm^3
• Polarizability: 18.259031 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%