4-phenyl-1,3-thiazol-2-ol

• ChemBase ID: 141166
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: c1ccc(cc1)c1csc(n1)O
• Canonical SMILES: Oc1scc(n1)c1ccccc1
• InChI: InChI=1S/C9H7NOS/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
• InChIKey: UXIWLHNMLDJWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-thiazol-2-ol
• IUPAC Traditional name: 4-phenyl-1,3-thiazol-2-ol
• Synonyms: 4-Phenyl-2-thiazolol; 2-Hydroxy-4-phenylthiazole; 4-苯基噻唑啉-2-酮

Database IDs

• CAS Number: 3884-31-9
• MDL Number: MFCD00665954
• PubChem SID: 162235401
• PubChem CID: 698903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0455186
• LogD (pH = 7.4): 3.0245805
• Log P: 3.045799
• Molar Refractivity: 47.4848 cm^3
• Polarizability: 19.668697 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.684647

PROPERTIES

Physical Property

• Melting Point: 207-211 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7NOS

DETAILS

Sigma Aldrich - 688142

Packaging
5 g in glass bottle