2-methyl-4,5-diphenyl-1,3-thiazole

• ChemBase ID: 144641
• Molecular Formular: C16H13NS
• Molecular Mass: 251.34612
• Monoisotopic Mass: 251.07687042
• SMILES: Cc1nc(c(s1)c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nc(c(s1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H13NS/c1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14/h2-11H,1H3
• InChIKey: ZFYWCVZNRMSXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5-diphenyl-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4,5-diphenyl-1,3-thiazole
• Synonyms: 4,5-Diphenyl-2-methylthiazole; 2-Methyl-4,5-diphenylthiazole; 2-甲基-4,5-二苯基噻唑

Database IDs

• CAS Number: 3755-83-7
• EC Number: 223-161-0
• MDL Number: MFCD00186396
• PubChem SID: 162238853; 24878131
• PubChem CID: 77365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4317207
• LogD (pH = 7.4): 4.4321055
• Log P: 4.4321103
• Molar Refractivity: 75.3916 cm^3
• Polarizability: 31.939314 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-50 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H13NS

DETAILS

Sigma Aldrich - 536059

Packaging
5 g in glass bottle