2-(3-methylphenyl)-4-phenyl-1,3-thiazole

• ChemBase ID: 297808
• Molecular Formular: C16H13NS
• Molecular Mass: 251.34612
• Monoisotopic Mass: 251.07687042
• SMILES: Cc1cccc(c1)c1nc(cs1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H13NS/c1-12-6-5-9-14(10-12)16-17-15(11-18-16)13-7-3-2-4-8-13/h2-11H,1H3
• InChIKey: QTYZJFDPFQNIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-(3-methylphenyl)-4-phenyl-1,3-thiazole
• Synonyms: 4-Phenyl-2-(m-tolyl)thiazole; 2-(3-Methylphenyl)-4-phenylthiazole; 4-苯基-2-(m-甲苯基)噻唑

Database IDs

• CAS Number: 2227-70-5
• MDL Number: MFCD16251549
• PubChem SID: 180683339
• PubChem CID: 20344981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2032537
• LogD (pH = 7.4): 5.2033052
• Log P: 5.2033057
• Molar Refractivity: 86.1734 cm^3
• Polarizability: 31.217278 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 49-53°C

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: 97%