4-methyl-2-[2-(1,3-thiazol-2-yl)diazen-1-yl]phenol

• ChemBase ID: 103551
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: Cc1cc(/N=N/c2nccs2)c(O)cc1
• Canonical SMILES: Cc1ccc(c(c1)/N=N/c1nccs1)O
• InChI: InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3
• InChIKey: MZRKINSTWYZJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[2-(1,3-thiazol-2-yl)diazen-1-yl]phenol
• IUPAC Traditional name: 4-methyl-2-[2-(1,3-thiazol-2-yl)diazen-1-yl]phenol
• Synonyms: 2-(2-Thiazolylazo)-p-cresol; TAC; 2-(2-THIAZOLYLAZO)-p-CRESOL; 2-(2--噻唑基偶氮)对甲酚

Database IDs

• CAS Number: 1823-44-5
• MDL Number: MFCD00005323
• PubChem SID: 24857720; 162090612
• PubChem CID: 9576957

CALCULATED PROPERTIES

• Acid pKa: 12.340678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.932038
• LogD (pH = 7.4): 3.9320333
• Log P: 3.9320383
• Molar Refractivity: 62.0808 cm^3
• Polarizability: 21.767746 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)

Safety Information

• Storage Condition: 2-8°C
• 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%
• Empirical Formula (Hill Notation): C10H9N3OS

DETAILS

MP Biomedicals - 02152122

Dark yellow-brown powder Metal indicator and photometric reagent for heavy metals. Produces yellow solution in water, that forms blue to yellow-green chelates with metal ions. Recommended as an indicator for EDTA titrations of Co, Cu and Ni (pH 6-10).

Sigma Aldrich - 294543

Packaging
1 g in glass bottle