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

• ChemBase ID: 297880
• Molecular Formular: C16H12BrNS
• Molecular Mass: 330.24218
• Monoisotopic Mass: 328.98738239
• SMILES: BrCc1c(cccc1)c1scc(n1)c1ccccc1
• Canonical SMILES: BrCc1ccccc1c1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H12BrNS/c17-10-13-8-4-5-9-14(13)16-18-15(11-19-16)12-6-2-1-3-7-12/h1-9,11H,10H2
• InChIKey: WNXCJGABZMWBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16251577
• PubChem SID: 180683411
• PubChem CID: 73012487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4625754
• LogD (pH = 7.4): 5.462621
• Log P: 5.4626217
• Molar Refractivity: 93.9826 cm^3
• Polarizability: 33.7102 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%