(3,5-dinitrophenyl)methanol

• ChemBase ID: 149376
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])CO
• Canonical SMILES: OCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2
• InChIKey: GPHYIQCSMDYRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dinitrophenyl)methanol
• IUPAC Traditional name: (3,5-dinitrophenyl)methanol
• Synonyms: 3,5-Dinitrobenzyl alcohol; (3,5-Dinitrophenyl)Methanol; 3,5-二硝基苯甲醇

Database IDs

• CAS Number: 71022-43-0
• EC Number: 275-131-1
• MDL Number: MFCD00007235
• Beilstein Number: 2054388
• PubChem SID: 24866327; 162243543; 24851094
• PubChem CID: 116978

CALCULATED PROPERTIES

• Acid pKa: 14.147114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0858644
• LogD (pH = 7.4): 1.0858643
• Log P: 1.0858644
• Molar Refractivity: 45.5149 cm^3
• Polarizability: 16.740746 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91 °C; 88-91 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: (O2N)2C6H3CH2OH

DETAILS

Sigma Aldrich - 184144

Packaging
25, 100 g in poly bottle
5 g in glass bottle