2-(bromomethyl)-4-(4-methylphenyl)-1,3-thiazole; methanedione

• ChemBase ID: 297876
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: Cc1ccc(cc1)c1csc(n1)CBr.C(=O)=O
• Canonical SMILES: BrCc1scc(n1)c1ccc(cc1)C.O=C=O
• InChI: InChI=1S/C11H10BrNS.CO2/c1-8-2-4-9(5-3-8)10-7-14-11(6-12)13-10;2-1-3/h2-5,7H,6H2,1H3
• InChIKey: UGRIAHSKYCEJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-(4-methylphenyl)-1,3-thiazole; methanedione
• IUPAC Traditional name: 2-(bromomethyl)-4-(4-methylphenyl)-1,3-thiazole; carbon dioxide
• Synonyms: 4-(4-Acetoxyphenyl)-2-(bromomethyl)thiazole; 4-(4-乙酰苯基)-2-(溴甲基)噻唑

Database IDs

• MDL Number: MFCD16251575
• PubChem SID: 180683407
• PubChem CID: 73995256

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.024417
• LogD (pH = 7.4): 4.0244393
• Log P: 4.0244393
• Molar Refractivity: 63.2492 cm^3
• Polarizability: 25.25469 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%