2,5-dibromo-4-(chloromethyl)-1,3-thiazole

• ChemBase ID: 77655
• Molecular Formular: C4H2Br2ClNS
• Molecular Mass: 291.39138
• Monoisotopic Mass: 288.79632175
• SMILES: n1c(sc(c1CCl)Br)Br
• Canonical SMILES: ClCc1nc(sc1Br)Br
• InChI: InChI=1S/C4H2Br2ClNS/c5-3-2(1-7)8-4(6)9-3/h1H2
• InChIKey: RMNOQKGRQSKMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-4-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 2,5-dibromo-4-(chloromethyl)-1,3-thiazole
• Synonyms: 4-(Chloromethyl)-2,5-dibromo-1,3-thiazole

Database IDs

• MDL Number: MFCD09265499
• PubChem SID: 162042527
• PubChem CID: 16427153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2995682
• LogD (pH = 7.4): 3.2995682
• Log P: 3.2995682
• Molar Refractivity: 45.0186 cm^3
• Polarizability: 18.253448 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant