4-nitrobenzene-1,3-diol

• ChemBase ID: 58449
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: c1cc(c(cc1O)O)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H
• InChIKey: CYEZXDVLBGFROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1,3-diol
• IUPAC Traditional name: 2,4 dihydroxy nitrophenol
• Synonyms: 4-Nitrobenzene-1,3-diol

Database IDs

• MDL Number: MFCD04117945
• PubChem SID: 162063212
• PubChem CID: 76623

CALCULATED PROPERTIES

• Acid pKa: 6.337726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.247558
• LogD (pH = 7.4): 0.1415721
• Log P: 1.3060994
• Molar Refractivity: 37.3445 cm^3
• Polarizability: 13.540707 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%