sodium 6-hydroxy-5-(2-phenyldiazen-1-yl)naphthalene-2-sulfonate

• ChemBase ID: 103137
• Molecular Formular: C16H11N2NaO4S
• Molecular Mass: 350.32431
• Monoisotopic Mass: 350.03372212
• SMILES: [Na+].Oc1ccc2cc(ccc2c1/N=N/c1ccccc1)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C16H12N2O4S.Na/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/q;+1/p-1
• InChIKey: YOCIQNIEQYCORH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-hydroxy-5-(2-phenyldiazen-1-yl)naphthalene-2-sulfonate
• IUPAC Traditional name: sodium 6-hydroxy-5-(2-phenyldiazen-1-yl)naphthalene-2-sulfonate; potassium 6-hydroxy-5-(2-phenyldiazen-1-yl)naphthalene-2-sulfonate
• Synonyms: Crocein Orange G; Acid Orange 12; 1-Phenylazo-2-naphthol-6-sulfonic acid sodium salt; Ponceau 4 GB; CROCEIN ORANGE G

Database IDs

• CAS Number: 1934-20-9
• EC Number: 217-697-4
• MDL Number: MFCD00003912
• Beilstein Number: 4117392
• PubChem SID: 162090392; 24851863; 24856900
• PubChem CID: 23682007
• Color Index Number: 15970

CALCULATED PROPERTIES

• Acid pKa: -2.414828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8695625
• LogD (pH = 7.4): 1.8695428
• Log P: 2.2929413
• Molar Refractivity: 88.3089 cm^3
• Polarizability: 34.158016 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 280°C
• Absorption Wavelength: λmax 482 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QK2430000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~90%
• Grade: Standard Fluka
• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C16H11N2NaO4S

DETAILS

MP Biomedicals - 02150728

C.I. 15970
Dye Content: ~ 90%