[6-(difluoromethoxy)-2H-1,3-benzodioxol-5-yl]methanamine

• ChemBase ID: 237375
• Molecular Formular: C9H9F2NO3
• Molecular Mass: 217.1694664
• Monoisotopic Mass: 217.05504959
• SMILES: c1(cc2c(cc1CN)OCO2)OC(F)F
• Canonical SMILES: NCc1cc2OCOc2cc1OC(F)F
• InChI: InChI=1S/C9H9F2NO3/c10-9(11)15-6-2-8-7(13-4-14-8)1-5(6)3-12/h1-2,9H,3-4,12H2
• InChIKey: QZBWZAYAYBGFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(difluoromethoxy)-2H-1,3-benzodioxol-5-yl]methanamine
• IUPAC Traditional name: [6-(difluoromethoxy)-2H-1,3-benzodioxol-5-yl]methanamine
• Synonyms: [6-(difluoromethoxy)-2H-1,3-benzodioxol-5-yl]methanamine

Database IDs

• MDL Number: MFCD16061311
• PubChem SID: 164293285
• PubChem CID: 61611364

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3613898
• LogD (pH = 7.4): 0.06487438
• Log P: 1.4913347
• Molar Refractivity: 46.7704 cm^3
• Polarizability: 18.318617 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%