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

• ChemBase ID: 151162
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: Cc1cc(cc(c1/N=N/c1nccs1)O)O
• Canonical SMILES: Oc1cc(C)c(c(c1)O)/N=N/c1nccs1
• InChI: InChI=1S/C10H9N3O2S/c1-6-4-7(14)5-8(15)9(6)12-13-10-11-2-3-16-10/h2-5,14-15H,1H3
• InChIKey: LABKTXRFMJIJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[2-(1,3-thiazol-2-yl)diazen-1-yl]benzene-1,3-diol
• IUPAC Traditional name: 5-methyl-4-[2-(1,3-thiazol-2-yl)diazen-1-yl]benzene-1,3-diol
• Synonyms: TAO; 5-Methyl-4-(2-thiazolylazo)-1,3-benzenediol; 5-Methyl-4-(2-thiazolylazo)resorcinol; 5-甲基-4-(2-噻唑偶氮)-1,3-苯二酚; 5-甲基-4-(2-噻唑偶氮)间苯二酚

Database IDs

• CAS Number: 37422-56-3
• MDL Number: MFCD00011562
• PubChem SID: 24859221; 162245320
• PubChem CID: 6161981

CALCULATED PROPERTIES

• Acid pKa: 8.628585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.628152
• LogD (pH = 7.4): 3.6037128
• Log P: 3.628473
• Molar Refractivity: 64.0617 cm^3
• Polarizability: 22.419891 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-213 °C (dec.)(lit.)

Safety Information

• 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: 95%
• Empirical Formula (Hill Notation): C10H9N3O2S

DETAILS

Sigma Aldrich - 323179

Application
Complexometric indicator.
Packaging
1 g in glass bottle