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

• ChemBase ID: 810860
• Molecular Formular: C10H7BrN2O2S
• Molecular Mass: 299.14378
• Monoisotopic Mass: 297.94116047
• SMILES: s1c(nc(c1)CBr)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: BrCc1csc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7BrN2O2S/c11-5-8-6-16-10(12-8)7-1-3-9(4-2-7)13(14)15/h1-4,6H,5H2
• InChIKey: PWSSTQGAOGRQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-(4-nitrophenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(bromomethyl)-2-(4-nitrophenyl)-1,3-thiazole
• Synonyms: 4-BROMOMETHYL-2-(4-NITRO-PHENYL)-THIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.450906
• LogD (pH = 7.4): 3.4510012
• Log P: 3.4510024
• Molar Refractivity: 75.0167 cm^3
• Polarizability: 24.91307 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%