3-(hydroxymethyl)-4-nitrophenol

• ChemBase ID: 145377
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1cc(c(cc1O)CO)[N+](=O)[O-]
• Canonical SMILES: OCc1cc(O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,9-10H,4H2
• InChIKey: ODWVFIWBWJXDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-4-nitrophenol
• IUPAC Traditional name: 3-(hydroxymethyl)-4-nitrophenol
• Synonyms: 5-Hydroxy-2-nitrobenzyl alcohol; (5-Hydroxy-2-nitrophenyl)methanol; 5-羟基-2-硝基苯甲醇

Database IDs

• CAS Number: 60463-12-9
• MDL Number: MFCD00134308
• PubChem SID: 24862599; 162239583
• PubChem CID: 108946

CALCULATED PROPERTIES

• Acid pKa: 6.9380956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8268774
• LogD (pH = 7.4): 0.26090366
• Log P: 0.8423149
• Molar Refractivity: 41.1753 cm^3
• Polarizability: 15.358729 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: HOC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 366005

Packaging
5 g in glass bottle