disodium 4-hydroxy-3-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 150973
• Molecular Formular: C20H12N2Na2O7S2
• Molecular Mass: 502.42802
• Monoisotopic Mass: 501.9881313
• SMILES: c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c1cc(c2ccccc2c1O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Oc1c(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: YSVBPNGJESBVRM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxy-3-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: disodium 4-hydroxy-3-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: Acid Red 14; Disodium 4-hydroxy-3-[(4-sulfo-1-naphthalenyl)azo]-1-naphthalenesulfonate; Mordant Blue 79; Chromotrope FB; C.I. 14720; Chromotrope FB; Carmoisine; 铬变素FB

Database IDs

• CAS Number: 3567-69-9
• EC Number: 222-657-4
• MDL Number: MFCD00003978
• PubChem SID: 162245132; 24852839
• PubChem CID: 5359894
• Color Index Number: 14720
• E Number: E122

CALCULATED PROPERTIES

• Acid pKa: -3.181103
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.33645272
• LogD (pH = 7.4): -0.33653924
• Log P: 0.48795792
• Molar Refractivity: 114.2599 cm^3
• Polarizability: 46.173676 Å^3
• Polar Surface Area: 159.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 383 nm; λmax 515 nm (2nd)

Safety Information

• RTECS: QK1925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C20H12N2Na2O7S2

DETAILS

Sigma Aldrich - 214515

Packaging
50 g in glass bottle