4-(1,3-thiazol-2-yl)phenol

• ChemBase ID: 66512
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: c1(ccc(cc1)c1sccn1)O
• Canonical SMILES: Oc1ccc(cc1)c1nccs1
• InChI: InChI=1S/C9H7NOS/c11-8-3-1-7(2-4-8)9-10-5-6-12-9/h1-6,11H
• InChIKey: PXNRJZLHXKIISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-yl)phenol
• IUPAC Traditional name: 4-(1,3-thiazol-2-yl)phenol
• Synonyms: 4-(1,3-thiazol-2-yl)phenol; 4-(2-Thiazolyl)phenol; 2-(4-Hydroxyphenyl)thiazole; 4-(2-Thiazolyl)phenol; 4-(2-噻唑基)苯酚

Database IDs

• CAS Number: 81015-49-8
• MDL Number: MFCD07368615
• PubChem SID: 162032250
• PubChem CID: 5354497

CALCULATED PROPERTIES

• Acid pKa: 9.264853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.352574
• LogD (pH = 7.4): 2.3473861
• Log P: 2.3532436
• Molar Refractivity: 58.3489 cm^3
• Polarizability: 18.974865 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165°C
• Hydrophobicity(logP): 2.123

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 95+%; 97%