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

• ChemBase ID: 297867
• Molecular Formular: C16H12BrNS
• Molecular Mass: 330.24218
• Monoisotopic Mass: 328.98738239
• SMILES: c1ccc(cc1)c1c(sc(n1)CBr)c1ccccc1
• Canonical SMILES: BrCc1nc(c(s1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12BrNS/c17-11-14-18-15(12-7-3-1-4-8-12)16(19-14)13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: PWQKYHDEMWIVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16251573
• PubChem SID: 180683398
• PubChem CID: 73995251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1549273
• LogD (pH = 7.4): 5.154949
• Log P: 5.1549497
• Molar Refractivity: 83.1283 cm^3
• Polarizability: 34.38997 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• 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%