sodium 2,4-dinitronaphthalen-1-olate hydrate

• ChemBase ID: 148372
• Molecular Formular: C10H7N2NaO6
• Molecular Mass: 274.16215
• Monoisotopic Mass: 274.02018024
• SMILES: c1ccc2c(c1)c(cc(c2[O-])[N+](=O)[O-])[N+](=O)[O-].O.[Na+]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c2c1cccc2)[O-].O.[Na+]
• InChI: InChI=1S/C10H6N2O5.Na.H2O/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17;;/h1-5,13H;;1H2/q;+1;/p-1
• InChIKey: RLGNEISTZRRZND-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4-dinitronaphthalen-1-olate hydrate
• IUPAC Traditional name: sodium 2,4-dinitronaphthalen-1-olate hydrate
• Synonyms: Manchester Yellow; 2,4-Dinitro-1-naphthol sodium salt; Martius Yellow sodium salt monohydrate; 2,4-二硝基-1-萘酚 钠盐; 马休黄 钠盐 一水合物

Database IDs

• CAS Number: 304655-86-5
• EC Number: 212-961-5
• MDL Number: MFCD00149261
• PubChem SID: 24857294; 162242548
• PubChem CID: 17749119

CALCULATED PROPERTIES

• Acid pKa: 3.755941
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0112467
• LogD (pH = 7.4): 0.6321143
• Log P: 2.5391257
• Molar Refractivity: 69.6888 cm^3
• Polarizability: 21.964983 Å^3
• Polar Surface Area: 114.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 432 nm

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: (O2N)2C10H5ONa·H2O

DETAILS

Sigma Aldrich - 287814

Packaging
25 g in glass bottle