[4-(2,2-difluoroethoxy)-5-methoxy-2-nitrophenyl]methanol

• ChemBase ID: 248411
• Molecular Formular: C10H11F2NO5
• Molecular Mass: 263.1948464
• Monoisotopic Mass: 263.0605289
• SMILES: [N+](=O)(c1cc(c(cc1CO)OC)OCC(F)F)[O-]
• Canonical SMILES: COc1cc(CO)c(cc1OCC(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H11F2NO5/c1-17-8-2-6(4-14)7(13(15)16)3-9(8)18-5-10(11)12/h2-3,10,14H,4-5H2,1H3
• InChIKey: GRZXZYHUDCKDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,2-difluoroethoxy)-5-methoxy-2-nitrophenyl]methanol
• IUPAC Traditional name: [4-(2,2-difluoroethoxy)-5-methoxy-2-nitrophenyl]methanol
• Synonyms: [4-(2,2-difluoroethoxy)-5-methoxy-2-nitrophenyl]methanol

Database IDs

• MDL Number: MFCD12833095
• PubChem SID: 164304321
• PubChem CID: 54939327

CALCULATED PROPERTIES

• Acid pKa: 14.293595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2968735
• LogD (pH = 7.4): 1.2968735
• Log P: 1.2968735
• Molar Refractivity: 57.6854 cm^3
• Polarizability: 21.342999 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%