2-(hydroxymethyl)-5-nitrophenol

• ChemBase ID: 78260
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: OCc1c(cc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OCc1ccc(cc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO4/c9-4-5-1-2-6(8(11)12)3-7(5)10/h1-3,9-10H,4H2
• InChIKey: XFOREGNWACQXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-nitrophenol
• IUPAC Traditional name: 2-(hydroxymethyl)-5-nitrophenol
• Synonyms: 2-Hydroxy-4-nitrobenzyl alcohol; 3-Hydroxy-4-(hydroxymethyl)nitrobenzene; (2-Hydroxy-4-nitrophenyl)methyl alcohol; 2-(Hydroxymethyl)-5-nitrophenol

Database IDs

• CAS Number: 57356-40-8
• MDL Number: MFCD08669515
• PubChem SID: 162043045
• PubChem CID: 11816094

CALCULATED PROPERTIES

• Acid pKa: 8.660309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84201705
• LogD (pH = 7.4): 0.8192776
• Log P: 0.8423149
• Molar Refractivity: 42.1795 cm^3
• Polarizability: 15.359207 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: Irritant/Store under Argon