1-[2-(1,3-thiazol-2-yl)diazen-1-yl]naphthalen-2-ol

• ChemBase ID: 103552
• Molecular Formular: C13H9N3OS
• Molecular Mass: 255.29506
• Monoisotopic Mass: 255.04663292
• SMILES: Oc1ccc2ccccc2c1/N=N/c1nccs1
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1nccs1)cccc2
• InChI: InChI=1S/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8,17H
• InChIKey: IOMXCGDXEUDZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-thiazol-2-yl)diazen-1-yl]naphthalen-2-ol; 1-[(E)-2-(1,3-thiazol-2-yl)diazen-1-yl]naphthalen-2-ol
• IUPAC Traditional name: 1-[2-(1,3-thiazol-2-yl)diazen-1-yl]naphthalen-2-ol; 1-[(E)-2-(1,3-thiazol-2-yl)diazen-1-yl]naphthalen-2-ol
• Synonyms: TAN; 2-(2-Hydroxy-1-naphthylazo)thiazole; 1-(2-THIAZOLYLAZO)-2-NAPHTHOL; 1-(2-Thiazolylazo)-2-naphthol; 2-(2-羟基-1-萘偶氮)噻唑; 1-(2-噻唑偶氮)-2-萘酚; 1-(2-联氮噻吩)-2-萘酚

Database IDs

• CAS Number: 1147-56-4
• EC Number: 214-555-3
• MDL Number: MFCD00021611
• Beilstein Number: 21172; 223783
• PubChem SID: 162091331; 24889091
• PubChem CID: 5376514

CALCULATED PROPERTIES

• Acid pKa: 11.7933035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.408093
• LogD (pH = 7.4): 4.4080763
• Log P: 4.408094
• Molar Refractivity: 73.4898 cm^3
• Polarizability: 27.473537 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble10 mg/mL, clear
• Melting Point: 138-139 °C; 138-140°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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

• Purity: ≥99.0%; ≥99.0% (CHN); 98%
• Quality: for spectrophotometric det. of Cd, Co, Cu, Mn, Ni, Tl
• Empirical Formula (Hill Notation): C13H9N3OS

DETAILS

MP Biomedicals - 02152124

Orange-red powder
Metal indicator and photometric reagent for heavy metals. Slightly soluble in water, but readily soluble in aqueous acid and alkali, and organic solvents.

Sigma Aldrich - 88413

Other Notes
Reagent for the extraction and spectrophotometric determination of metals, metallochromic indicator1

REFERENCES

• Reagent for various heavy metals.