2-nitrobenzene-1,3-diol

• ChemBase ID: 92021
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: Oc1c(c(ccc1)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)cccc1O
• InChI: InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H
• InChIKey: ZLCPKMIJYMHZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1,3-diol
• IUPAC Traditional name: 2-nitroresorcinol
• Synonyms: 2-Nitroresorcinol; 2,6-Dihydroxynitrobenzene; 2-nitrobenzene-1,3-diol; 2-Nitroresorcinol; 2-硝基间苯二酚

Database IDs

• CAS Number: 601-89-8
• EC Number: 210-010-9
• MDL Number: MFCD00007124
• Beilstein Number: 2048819
• PubChem SID: 24857076; 162078719
• PubChem CID: 11760

CALCULATED PROPERTIES

• Acid pKa: 6.487476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.263781
• LogD (pH = 7.4): 0.25285122
• Log P: 1.3060994
• Molar Refractivity: 36.3403 cm^3
• Polarizability: 13.543864 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C; 81-83 °C(lit.); 81-83°C; 81-85°C
• Auto Ignition Point: 800 °F
• Hydrophobicity(logP): 1.378

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: O2NC6H3-1,3-(OH)2

DETAILS

Sigma Aldrich - 282847

Packaging
5, 25 g in glass bottle