2-(hydroxymethyl)-4-nitrophenol

• ChemBase ID: 41146
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])O)CO
• Canonical SMILES: OCc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-3,9-10H,4H2
• InChIKey: JEIYIXDNZKATLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39224-61-8
• MDL Number: MFCD01321361
• PubChem SID: 24871668; 162045909
• PubChem CID: 2763823

CALCULATED PROPERTIES

• Acid pKa: 7.4366765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8373584
• LogD (pH = 7.4): 0.56235117
• Log P: 0.8423149
• Molar Refractivity: 42.1795 cm^3
• Polarizability: 15.358573 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C(lit.); 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: >95%; 98%
• Linear Formula: HOC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 479977

Packaging
5 g in glass bottle