5-bromo-2,4-dimethyl-1,3-thiazole

• ChemBase ID: 80531
• Molecular Formular: C5H6BrNS
• Molecular Mass: 192.07684
• Monoisotopic Mass: 190.9404322
• SMILES: s1c(c(C)nc1C)Br
• Canonical SMILES: Cc1sc(c(n1)C)Br
• InChI: InChI=1S/C5H6BrNS/c1-3-5(6)8-4(2)7-3/h1-2H3
• InChIKey: BSFCVAYFJQLZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethyl-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2,4-dimethyl-1,3-thiazole
• Synonyms: 5-Bromo-2,4-dimethyl-1,3-thiazole

Database IDs

• CAS Number: 28599-52-2
• MDL Number: MFCD03086099
• PubChem SID: 162067651
• PubChem CID: 298628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.820902
• LogD (pH = 7.4): 1.821218
• Log P: 1.8212221
• Molar Refractivity: 37.0813 cm^3
• Polarizability: 14.64468 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-120°C/15mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%