4-nitrobenzene-1,2-diol

• ChemBase ID: 3086
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: Oc1ccc(cc1O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
• InChIKey: XJNPNXSISMKQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1,2-diol
• IUPAC Traditional name: 4-nitrocatechol
• Synonyms: 4-Nitrocatechol; 1,2-Dihydroxy-4-nitrobenzene; 4-Nitropyrocatechol; NITROCATECHOL (MIX OF ISOMERS); 4-Nitrocatechol; 3,4-Dihydroxynitrobenzene; 1,2-二羟基-4-硝基苯; 对硝基邻苯二酚; 4-硝基儿茶酚

Database IDs

• CAS Number: 3316-09-4
• EC Number: 222-009-0
• MDL Number: MFCD00007242
• Beilstein Number: 1867508
• PubChem SID: 160966530; 46507363; 24886525; 24897502; 24897809
• PubChem CID: 3505109

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.177205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2971358
• LogD (pH = 7.4): 0.88528895
• Log P: 1.3060994
• Molar Refractivity: 36.3403 cm^3
• Polarizability: 13.539518 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -1.3
• Solubility (Water): 7.76e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 173-177 °C; 173-177 °C(lit.); 174-177°C
• Absorption Wavelength: ε1M/385 nm >7,000; ε1M/510 nm, 0.1 M NaOH >12,000

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Nos1(24598)

Product Information

• Purity: ≥98.0% (HPLC); 97%; 98+%
• Grade: purum; Sigma Grade
• Linear Formula: O2NC6H3-1,2-(OH)2

DETAILS

MP Biomedicals - 05216393

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05207414

MP Biomedicals Rare Chemical collection

DrugBank - DB03407

Drug information: experimental

Sigma Aldrich - N7126

Application
分光光度法标准品

Sigma Aldrich - N15553

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N15553.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N15553.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 73240

Other Notes
Lit.1

REFERENCES

• Reagent for Ge.