4-bromo-3-methyl-1,2-thiazole

• ChemBase ID: 65297
• Molecular Formular: C4H4BrNS
• Molecular Mass: 178.05026
• Monoisotopic Mass: 176.92478213
• SMILES: s1cc(c(n1)C)Br
• Canonical SMILES: Brc1csnc1C
• InChI: InChI=1S/C4H4BrNS/c1-3-4(5)2-7-6-3/h2H,1H3
• InChIKey: IXHNFDZCYLIMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1,2-thiazole
• IUPAC Traditional name: 4-bromo-3-methyl-1,2-thiazole
• Synonyms: 4-Bromo-3-methylisothiazole

Database IDs

• CAS Number: 930-42-7
• MDL Number: MFCD11110311
• PubChem SID: 162031036
• PubChem CID: 21750324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.842821
• LogD (pH = 7.4): 1.84298
• Log P: 1.842982
• Molar Refractivity: 34.2133 cm^3
• Polarizability: 12.910969 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%