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

• ChemBase ID: 239590
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: c1(nc(sc1)C)c1c(O)cccc1
• Canonical SMILES: Cc1scc(n1)c1ccccc1O
• InChI: InChI=1S/C10H9NOS/c1-7-11-9(6-13-7)8-4-2-3-5-10(8)12/h2-6,12H,1H3
• InChIKey: LYLPLPWQCLBGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)phenol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)phenol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)phenol; 2-(2-Methyl-4-thiazolyl)phenol; 2-(2-Methylthiazol-4-yl)phenol; 2-(2-甲基-4-噻唑基基)苯酚

Database IDs

• CAS Number: 160241-65-6
• MDL Number: MFCD00665949
• PubChem SID: 164295500
• PubChem CID: 18801453

CALCULATED PROPERTIES

• Acid pKa: 9.09514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4841216
• LogD (pH = 7.4): 2.4759915
• Log P: 2.4846137
• Molar Refractivity: 52.4522 cm^3
• Polarizability: 21.420094 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°C
• Hydrophobicity(logP): 2.122

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%