3-nitrobenzene-1,2-diol

• ChemBase ID: 50950
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: [N+](=O)(c1c(c(O)ccc1)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1O)O
• InChI: InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H
• InChIKey: YHKWFDPEASWKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1,2-diol
• IUPAC Traditional name: 3-nitrobenzene-1,2-diol
• Synonyms: 3-Nitro-1,2-benzenediol

Database IDs

• CAS Number: 6665-98-1
• MDL Number: MFCD00463758
• PubChem SID: 162055713
• PubChem CID: 4675622

CALCULATED PROPERTIES

• Acid pKa: 6.723946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2811719
• LogD (pH = 7.4): 0.5671004
• Log P: 1.3060994
• Molar Refractivity: 37.3445 cm^3
• Polarizability: 13.542665 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 86 °C; 85-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%