disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonate hydrate

• ChemBase ID: 137655
• Molecular Formular: C10H7NNa2O9S2
• Molecular Mass: 395.27342
• Monoisotopic Mass: 394.93576137
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])cc(c(c2N=O)O)S(=O)(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: O=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C10H7NO8S2.2Na.H2O/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;;;/h1-4,12H,(H,14,15,16)(H,17,18,19);;;1H2/q;2*+1;/p-2
• InChIKey: RDFCJJHALFWNIG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonate hydrate
• IUPAC Traditional name: disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonate hydrate
• Synonyms: 3-Hydroxy-4-nitroso-2,7-naphthalenedisulfonic acid disodium salt; Nitroso-R salt; Nitroso-R-salt; 1-Nitroso-2-naphthol-3,6-disulfonic acid disodium salt hydrate; 4-亚硝基-3-羟基-2,7-萘二磺酸 二钠盐; 亚硝基-R-盐; 亚硝基红盐; 1-硝基-2-萘酚-3,6-二磺酸 二钠盐 水合物

Database IDs

• CAS Number: 525-05-3(anhydrous)
• EC Number: 208-369-1
• MDL Number: MFCD00149246
• Beilstein Number: 3643930
• PubChem SID: 162231917
• PubChem CID: 21197398

CALCULATED PROPERTIES

• Acid pKa: -3.561546
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.0041444
• LogD (pH = 7.4): -3.0062509
• Log P: -2.6994145
• Molar Refractivity: 69.0641 cm^3
• Polarizability: 28.696741 Å^3
• Polar Surface Area: 164.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 372 nm

Safety Information

• RTECS: QJ6480000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: JIS special grade
• Linear Formula: ONC10H4(OH)(SO3Na)2 · xH2O