[3-(hydroxymethyl)-5-nitrophenyl]methanol

• ChemBase ID: 146309
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1c(cc(cc1CO)[N+](=O)[O-])CO
• Canonical SMILES: OCc1cc(CO)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,10-11H,4-5H2
• InChIKey: FTLFITNFXXERLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)-5-nitrophenyl]methanol
• IUPAC Traditional name: [3-(hydroxymethyl)-5-nitrophenyl]methanol
• Synonyms: 5-Nitro-m-xylene-α,α′-diol; 5-硝基间二甲苯-α,α′-二醇

Database IDs

• CAS Number: 71176-55-1
• EC Number: 275-255-6
• MDL Number: MFCD00007274
• PubChem SID: 162240507; 24851131
• PubChem CID: 603032

CALCULATED PROPERTIES

• Acid pKa: 14.309607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37853047
• LogD (pH = 7.4): 0.3785304
• Log P: 0.37853047
• Molar Refractivity: 47.0145 cm^3
• Polarizability: 17.185444 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Linear Formula: O2NC6H3(CH2OH)2

DETAILS

Sigma Aldrich - 184799

Packaging
1, 10 g in glass bottle