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

• ChemBase ID: 810878
• Molecular Formular: C11H9BrN2O2S
• Molecular Mass: 313.17036
• Monoisotopic Mass: 311.95681054
• SMILES: s1c(nc(c1)CBr)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: BrCc1csc(n1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H9BrN2O2S/c1-7-4-8(2-3-10(7)14(15)16)11-13-9(5-12)6-17-11/h2-4,6H,5H2,1H3
• InChIKey: MLWOXTNWZLOFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9643276
• LogD (pH = 7.4): 3.9644225
• Log P: 3.9644237
• Molar Refractivity: 80.0579 cm^3
• Polarizability: 26.654018 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%