sodium 3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 107688
• Molecular Formular: C20H13N2NaO5S
• Molecular Mass: 416.38239
• Monoisotopic Mass: 416.04428681
• SMILES: [Na+].Oc1cc(c2ccccc2c1/N=N/c1c(O)ccc2c1cccc2)S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(c2c(c1/N=N/c1c(O)ccc3c1cccc3)cccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H14N2O5S.Na/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h1-11,23-24H,(H,25,26,27);/q;+1/p-1
• InChIKey: ZQWICJYATMSSSD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate; sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: potassium 3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate; potassium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate; sodium 3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate; sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: ALIZARIN BLUE BLACK BG; ALIZARIN BLUE BLACK; ANTHRACENE BLUE BLACK; 1-(2-Hydroxy-1-naphthylazo)-2-naphthol-4-sulfonic acid sodium salt; Eriochrome® Blue Black R; Mordant Black 17; Palatine Chrome Black 6BN; Calcon™; sodium 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-1-Naphthalenesulphonate; 1-(2-羟基-1-萘偶氮)-2-萘酚-4-磺酸 钠盐; Eriochrome® 铬蓝黑 R; 媒介黑 17; 宫殿铬黑 6BN

Database IDs

• CAS Number: 2538-85-4; 1324-21-6
• EC Number: 219-810-2
• MDL Number: MFCD00004069
• Beilstein Number: 6041435
• PubChem SID: 24869074; 162093926
• PubChem CID: 23670766
• Color Index Number: 15705

CALCULATED PROPERTIES

• Acid pKa: -2.435028
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5431607
• LogD (pH = 7.4): 2.045625
• Log P: 2.9358747
• Molar Refractivity: 106.74 cm^3
• Polarizability: 42.26914 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QK2200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Grade: indicator (for complexometry (Al, Fe, Zr))
• Empirical Formula (Hill Notation): C20H13N2NaO5S

DETAILS

MP Biomedicals - 05205068

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05204599

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05212452

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 45550

General description
Visit our Titration Center to learn more.
Legal Information
Calcon is a trademark of Benckiser
Eriochrome is a registered trademark of Huntsman International LLC