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

• ChemBase ID: 297843
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: c1ccc(cc1)c1csc(n1)CBr
• Canonical SMILES: BrCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C10H8BrNS/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: MYRGZTAFPPWJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78502-79-1
• MDL Number: MFCD12405586
• PubChem SID: 180683374
• PubChem CID: 53482102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5109956
• LogD (pH = 7.4): 3.5110178
• Log P: 3.511018
• Molar Refractivity: 58.208 cm^3
• Polarizability: 23.500797 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

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%