sodium 3-hydroxy-4-[2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate

• ChemBase ID: 127291
• Molecular Formular: C20H12N3NaO7S
• Molecular Mass: 461.37995
• Monoisotopic Mass: 461.02936502
• SMILES: [Na+].[O-]S(=O)(=O)c1cc(O)c(/N=N/c2ccc3ccccc3c2O)c2ccc(cc12)[N+](=O)[O-]
• Canonical SMILES: Oc1cc(c2c(c1/N=N/c1ccc3c(c1O)cccc3)ccc(c2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25;/h1-10,24-25H,(H,28,29,30);/q;+1/p-1
• InChIKey: AMMWFYKTZVIRFN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy-4-[2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate; sodium 3-hydroxy-4-[(E)-2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate
• IUPAC Systematic name: Sodium 4-[2-(1-hydroxynaphthalen-2-yl); hydrazin-1-ylidene]-7-nitro-3-oxo-3,4-; dihydronaphthalene-1-sulfonate
• IUPAC Traditional name: sodium 3-hydroxy-4-[2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate; sodium 3-hydroxy-4-[(E)-2-(1-hydroxynaphthalen-2-yl)diazen-1-yl]-7-nitronaphthalene-1-sulfonate
• Synonyms: Sodium 4-[2-(1-hydroxynaphthalen-2-yl); hydrazin-1-ylidene]-7-nitro-3-oxonaphthalene-; 1-sulfonate; Solochrome Black T; ET-00; Eriochrome Black T; C.I. 14645; Eriochrome Black T; Mordant Black 11; Eriochrome® Black T; Eriochrome® Black T solution; 铬黑T; 媒介黑 11; Eriochrome® 铬黑 T; Eriochrome® 铬黑 T 溶液

Database IDs

• CAS Number: 1787-61-7
• EC Number: 217-250-3
• MDL Number: MFCD00003935
• Beilstein Number: 4121162
• Merck Index: 143667
• PubChem SID: 162221612; 24859668; 24888460
• PubChem CID: 5351620; 6808871
• Chemspider ID: 10483790
• MeSH Name: Eriochrome+black+T
• Wikipedia Title: Eriochrome_Black_T
• Color Index Number: 14645

CALCULATED PROPERTIES

• Acid pKa: -2.672875
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.4259336
• LogD (pH = 7.4): 1.3761574
• Log P: 2.7242248
• Molar Refractivity: 113.0605 cm^3
• Polarizability: 44.15969 Å^3
• Polar Surface Area: 165.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Dark red/brown powder
• Flash Point: 185 °C; 365 °F
• Absorption Wavelength: λmax 503 nm

Safety Information

• RTECS: QK2197000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2923
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: ACS reagent (indicator grade); indicator for metal titration; Reag. Ph. Eur.; SAJ special grade
• Compostion: Dye content, ≥60%
• Suitability: complies for curve course (UV); complies for indicator; complies for suitability for complexometry; passes test for complexometric indicator; suitable for metal indicator
• Clarity of solution: passes test
• Empirical Formula (Hill Notation): C20H12N3NaO7S

DETAILS

Sigma Aldrich - 32751

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

Sigma Aldrich - 858390

Packaging
1 kg in glass bottle
100, 500 g in glass bottle
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Eriochrome is a registered trademark of Huntsman International LLC

Sigma Aldrich - E2377

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Eriochrome is a registered trademark of Huntsman International LLC

Sigma Aldrich - 09-0400

Legal Information
Eriochrome is a registered trademark of Huntsman International LLC

Sigma Aldrich - 09-0410

Suitability
for titration
Legal Information
Eriochrome is a registered trademark of Huntsman International LLC