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

• ChemBase ID: 84469
• Molecular Formular: C10H7ClN2O2S
• Molecular Mass: 254.69278
• Monoisotopic Mass: 253.99167615
• SMILES: [N+](=O)(c1ccc(cc1)c1csc(n1)CCl)[O-]
• Canonical SMILES: ClCc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7ClN2O2S/c11-5-10-12-9(6-16-10)7-1-3-8(4-2-7)13(14)15/h1-4,6H,5H2
• InChIKey: LEBRGKZHLICZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(4-nitrophenyl)-1,3-thiazole
• IUPAC Traditional name: 2-(chloromethyl)-4-(4-nitrophenyl)-1,3-thiazole
• Synonyms: 2-(chloromethyl)-4-(4-nitrophenyl)-1,3-thiazole

Database IDs

• CAS Number: 89250-26-0
• MDL Number: MFCD02180551
• PubChem SID: 162071585
• PubChem CID: 2782115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.265489
• LogD (pH = 7.4): 3.2655067
• Log P: 3.265507
• Molar Refractivity: 62.5492 cm^3
• Polarizability: 24.612926 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%