sodium 2-hydroxy-5-[2-(4-nitrophenyl)diazen-1-yl]benzoate

• ChemBase ID: 107687
• Molecular Formular: C13H8N3NaO5
• Molecular Mass: 309.20949
• Monoisotopic Mass: 309.03616465
• SMILES: [Na+].Oc1c(cc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cc(/N=N/c2ccc(cc2)[N+](=O)[O-])ccc1O.[Na+]
• InChI: InChI=1S/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1
• InChIKey: HXKKTXMJSVFQSL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-5-[2-(4-nitrophenyl)diazen-1-yl]benzoate
• IUPAC Traditional name: sodium 2-hydroxy-5-[2-(4-nitrophenyl)diazen-1-yl]benzoate; potassium 2-hydroxy-5-[2-(4-nitrophenyl)diazen-1-yl]benzoate
• Synonyms: Mordant Yellow 3R; 5-(4-Nitrophenylazo)salicylic acid sodium salt; Alizarin Yellow R sodium salt; 5-[(p-nitrophenyl)azo]salicylic acid sodium salt; Chrome Orange; Alizarine Yellow R; Mordant Orange 1; C.I. 14030; Sodium p-Nitrobenzeneazosalicylate; p-Nitrobenzeneazosalicylic acid sodium salt; ALIZARIN YELLOW R; 茜素黄钠盐

Database IDs

• CAS Number: 1718-34-9
• EC Number: 217-002-4
• MDL Number: MFCD00067121
• Beilstein Number: 962365
• Merck Index: 14255
• PubChem SID: 162094858
• PubChem CID: 5351616
• Chemspider ID: 17215762
• Wikipedia Title: Alizarine_Yellow_R

CALCULATED PROPERTIES

• Acid pKa: 3.2277393
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.071656
• LogD (pH = 7.4): 0.88268167
• Log P: 4.323141
• Molar Refractivity: 86.7717 cm^3
• Polarizability: 26.399134 Å^3
• Polar Surface Area: 128.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• RTECS: DH2528600
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• Main Hazard: Harmful
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

DETAILS

MP Biomedicals - 05204597

MP Biomedicals Rare Chemical collection