6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

• ChemBase ID: 153496
• Molecular Formular: C12H13FN2O9
• Molecular Mass: 348.2380232
• Monoisotopic Mass: 348.06050823
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC1C(C(C(C(O1)CO)O)O)F
• Canonical SMILES: OCC1OC(Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C(C(C1O)O)F
• InChI: InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2
• InChIKey: UFSBFVZQJZMIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
• IUPAC Traditional name: 6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
• Synonyms: 2,4-Dinitrophenyl 2-fluoro-2-deoxy-β-D-glucopyranoside

Database IDs

• CAS Number: 111495-86-4
• MDL Number: MFCD00132931
• PubChem SID: 162247635; 24278360
• PubChem CID: 4145310

CALCULATED PROPERTIES

• Acid pKa: 12.526709
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.17267251
• LogD (pH = 7.4): 0.1726693
• Log P: 0.17267255
• Molar Refractivity: 73.1406 cm^3
• Polarizability: 27.92873 Å^3
• Polar Surface Area: 170.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H13FN2O9