2-methyl-4-phenyl-1,3-thiazole

• ChemBase ID: 32569
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: s1c(nc(c1)c1ccccc1)C
• Canonical SMILES: Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C10H9NS/c1-8-11-10(7-12-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: XROORURTAQOYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-phenyl-1,3-thiazole
• Synonyms: 2-Methyl-4-phenylthiazole; 2-Methyl-4-phenylthiazole; 2-Methyl-4-phenyl-thiazole; 2-甲基-4-苯基噻唑

Database IDs

• CAS Number: 1826-16-0
• MDL Number: MFCD00489998
• PubChem SID: 160995876
• PubChem CID: 584377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.787708
• LogD (pH = 7.4): 2.7881732
• Log P: 2.788179
• Molar Refractivity: 50.4713 cm^3
• Polarizability: 20.84533 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-56°C; 69 - 71°C
• Hydrophobicity(logP): 3.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%