sodium 2-hydroxy-5-[2-(3-nitrophenyl)diazen-1-yl]benzoate

• ChemBase ID: 107697
• Molecular Formular: C13H8N3NaO5
• Molecular Mass: 309.20949
• Monoisotopic Mass: 309.03616465
• SMILES: [Na+].Oc1ccc(cc1C(=O)[O-])/N=N/c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cc(/N=N/c2cccc(c2)[N+](=O)[O-])ccc1O.[Na+]
• InChI: InChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1
• InChIKey: ZHFPEICFUVWJIS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-5-[2-(3-nitrophenyl)diazen-1-yl]benzoate
• IUPAC Traditional name: sodium 2-hydroxy-5-[2-(3-nitrophenyl)diazen-1-yl]benzoate; potassium 2-hydroxy-5-[2-(3-nitrophenyl)diazen-1-yl]benzoate
• Synonyms: 5-(3-Nitrophenylazo)salicylic acid sodium salt; Alizarin Yellow 2G; Metachrome Yellow; Mordant Yellow 1; Alizarin Yellow GG; ALIZARIN YELLOW G; METACHROME YELLOW

Database IDs

• CAS Number: 584-42-9
• EC Number: 209-536-1
• MDL Number: MFCD00044746
• Beilstein Number: 3820455
• PubChem SID: 162089108; 24852413
• PubChem CID: 6504724
• Color Index Number: 14025

CALCULATED PROPERTIES

• Acid pKa: 3.2277055
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0716546
• LogD (pH = 7.4): 0.8826679
• Log P: 4.323141
• Molar Refractivity: 87.7759 cm^3
• Polarizability: 26.399261 Å^3
• Polar Surface Area: 130.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 362 nm

Safety Information

• RTECS: DH2528550
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C13H8N3NaO5

DETAILS

MP Biomedicals - 05204622

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 206709

Packaging
25 g in glass bottle