4-[2-(1,3-thiazol-2-yl)diazen-1-yl]benzene-1,3-diol

• ChemBase ID: 103553
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: Oc1ccc(/N=N/c2nccs2)c(O)c1
• Canonical SMILES: Oc1ccc(c(c1)O)/N=N/c1nccs1
• InChI: InChI=1S/C9H7N3O2S/c13-6-1-2-7(8(14)5-6)11-12-9-10-3-4-15-9/h1-5,13-14H
• InChIKey: SHNIKUXMZFPPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1,3-thiazol-2-yl)diazen-1-yl]benzene-1,3-diol; 4-[(E)-2-(1,3-thiazol-2-yl)diazen-1-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-[2-(1,3-thiazol-2-yl)diazen-1-yl]benzene-1,3-diol; 4-[(E)-2-(1,3-thiazol-2-yl)diazen-1-yl]benzene-1,3-diol
• Synonyms: 4-(2-THIAZOLYLAZO) RESORCINOL; TAR; 2-(2,4-Dihydroxyphenylazo)thiazole; 4-(2-THIAZOLYLAZO)RESORCINOL; 4-(2-Thiazolylazo)resorcinol; 4-2-噻唑间苯二酚

Database IDs

• CAS Number: 2246-46-0
• EC Number: 218-836-1
• MDL Number: MFCD00005322
• Beilstein Number: 204257
• PubChem SID: 24847777; 162090613
• PubChem CID: 9571124

CALCULATED PROPERTIES

• Acid pKa: 8.498273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1146183
• LogD (pH = 7.4): 3.081959
• Log P: 3.1150517
• Molar Refractivity: 59.0205 cm^3
• Polarizability: 20.666557 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 °C (dec.)(lit.); ca 211°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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: 97%
• Empirical Formula (Hill Notation): C9H7N3O2S

DETAILS

MP Biomedicals - 05225673

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152125

Orange to orange-red powder
Metal indicator and photometric reagent for heavy metals. Recommended as an indicator for EDTA titrations of Cu (pH 3-8).

Sigma Aldrich - 127345

Application
Useful for the spectrophotometric determination of trace metals.
Packaging
1, 5 g in glass bottle

REFERENCES

• Reagent for determination of Cu and various other metals.