sodium 4-nitrobenzen-1-olate dihydrate

• ChemBase ID: 156493
• Molecular Formular: C6H8NNaO5
• Molecular Mass: 197.12119
• Monoisotopic Mass: 197.03001664
• SMILES: c1cc(ccc1[N+](=O)[O-])[O-].O.O.[Na+]
• Canonical SMILES: [O-]c1ccc(cc1)[N+](=O)[O-].O.O.[Na+]
• InChI: InChI=1S/C6H5NO3.Na.2H2O/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H;;2*1H2/q;+1;;/p-1
• InChIKey: ZJYUDTPVWWBKPV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-nitrobenzen-1-olate dihydrate
• IUPAC Traditional name: sodium dihydrate p-nitrophenolate
• Synonyms: 4-Nitrophenol; p-Nitrophenol; 4-Nitrophenol; Sodium 4-nitrophenoxide; 4-Nitrophenol sodium salt dihydrate; 对硝基苯酚; 4-硝基苯酚钠; 4-硝基苯酚 钠盐 二水合物

Database IDs

• CAS Number: 100-02-7; 66924-59-2
• EC Number: 202-811-7
• MDL Number: MFCD00007331; MFCD00150721
• Beilstein Number: 1281877
• PubChem SID: 24862615; 162250631
• PubChem CID: 2735104

CALCULATED PROPERTIES

• Acid pKa: 7.0354104
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5972804
• LogD (pH = 7.4): 1.0964775
• Log P: 1.6096647
• Molar Refractivity: 45.9139 cm^3
• Polarizability: 12.59821 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 110-115 °C(lit.)
• Boiling Point: 279 °C(lit.)
• Flash Point: 169 °C; 194 °F; 336.2 °F; 90 °C
• Auto Ignition Point: 541 °F
• Vapor Pressure: 0.6 mmHg ( 120 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3181
• German water hazard class: 2; 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/22-33-36/37/38; 20/21/22-33
• Safety Statements: 26; 28
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302-H315-H319-H332-H335-H373; H302-H312-H332-H373
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P280
• RID/ADR: UN 3181 4.1/PG 2

Product Information

• Grade: certified reference material; PESTANAL®, analytical standard
• Packaging: pkg of 1 g
• Description: pharmaceutical secondary standard
• Linear Formula: O2NC6H4OH; O2NC6H4ONa · 2H2O

DETAILS

Sigma Aldrich - PHR1150

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.

Sigma Aldrich - 36612

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH