2-[3-(bromomethyl)phenyl]-4,5-diphenyl-1,3-thiazole

• ChemBase ID: 297859
• Molecular Formular: C22H16BrNS
• Molecular Mass: 406.33814
• Monoisotopic Mass: 405.01868252
• SMILES: c1ccc(cc1)c1c(sc(n1)c1cccc(c1)CBr)c1ccccc1
• Canonical SMILES: BrCc1cccc(c1)c1nc(c(s1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H16BrNS/c23-15-16-8-7-13-19(14-16)22-24-20(17-9-3-1-4-10-17)21(25-22)18-11-5-2-6-12-18/h1-14H,15H2
• InChIKey: ZIAGAOYXDFEXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(bromomethyl)phenyl]-4,5-diphenyl-1,3-thiazole
• IUPAC Traditional name: 2-[3-(bromomethyl)phenyl]-4,5-diphenyl-1,3-thiazole
• Synonyms: 2-[3-(Bromomethyl)phenyl]-4,5-diphenylthiazole; 2-[3-(溴甲基)苯基]-4,5-二苯基噻唑

Database IDs

• MDL Number: MFCD16251571
• PubChem SID: 180683390
• PubChem CID: 73012488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.106509
• LogD (pH = 7.4): 7.1065526
• Log P: 7.1065536
• Molar Refractivity: 118.9029 cm^3
• Polarizability: 44.68417 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

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%