disodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate

• ChemBase ID: 108195
• Molecular Formular: C10H4N2Na2O8S
• Molecular Mass: 358.1919
• Monoisotopic Mass: 357.94837466
• SMILES: [Na+].[Na+].[O-]c1c2cc(ccc2c(cc1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1[O-])cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H6N2O8S.2Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;;/h1-4,13H,(H,18,19,20);;/q;2*+1/p-2
• InChIKey: CTIQLGJVGNGFEW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate
• IUPAC Traditional name: disodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate; dipotassium 2,4-dinitro-7-sulfonatonaphthalen-1-olate
• Synonyms: 2,4-Dinitro-1-naphthol-7-sulfonic acid sodium salt; 5,7-Dinitro-8-hydroxy-2-naphthalenesulfonic acid sodium salt; Flavianic acid sodium salt; Naphthol Yellow S; Acid Yellow 1; Food Yellow 1; Sodium flavianate; Flavianic acid, sodium salt; C.I. 10316; Naphthol yellow S; 2,4-DINITRO-α-NAPHTHOL-7-SULFONIC ACID SODIUM SALT; 5,7-Dinitro-8-hydroxy-2-naphthalenesulfonic acid disodium salt; 2,4-二硝基-1-萘酚-7-磺酸 钠盐; 8-羟基-5,7-二硝基-2-萘磺酸 钠盐; 酸性黄 1; 黄胺酸 钠盐; 萘酚黄 S; 萘酚黄S

Database IDs

• CAS Number: 846-70-8
• EC Number: 212-690-2
• MDL Number: MFCD00003958
• Beilstein Number: 3839220; 2708476
• Merck Index: 146393
• PubChem SID: 24851929; 162088818
• PubChem CID: 2724063
• Wikipedia Title: Naphthol_yellow_S
• Color Index Number: 10316

CALCULATED PROPERTIES

• Acid pKa: -2.7033143
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.0157928
• LogD (pH = 7.4): -2.5686746
• Log P: 1.7200323
• Molar Refractivity: 77.1812 cm^3
• Polarizability: 26.675308 Å^3
• Polar Surface Area: 166.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Absorption Wavelength: λmax 392 nm; λmax 428 nm (2nd)

Safety Information

• RTECS: QK1813000
• German water hazard class: 3
• Safety Statements: S22 S24/25
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: analytical standard
• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C10H4N2Na2O8S

DETAILS

MP Biomedicals - 05206436

MP Biomedicals Rare Chemical collection