2-bromo-5-methyl-1,3-thiazole

• ChemBase ID: 66697
• Molecular Formular: C4H4BrNS
• Molecular Mass: 178.05026
• Monoisotopic Mass: 176.92478213
• SMILES: s1c(ncc1C)Br
• Canonical SMILES: Cc1cnc(s1)Br
• InChI: InChI=1S/C4H4BrNS/c1-3-2-6-4(5)7-3/h2H,1H3
• InChIKey: FJPZHYAYNAUKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methyl-1,3-thiazole
• IUPAC Traditional name: 2-bromo-5-methyl-1,3-thiazole
• Synonyms: 2-Bromo-5-methyl-thiazole; 2-Bromo-5-methyl-1,3-thiazole; 2-Bromo-5-methylthiazole

Database IDs

• CAS Number: 41731-23-1
• MDL Number: MFCD08460610
• PubChem SID: 162032434
• PubChem CID: 21906106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3419297
• LogD (pH = 7.4): 2.3419662
• Log P: 2.3419666
• Molar Refractivity: 33.9475 cm^3
• Polarizability: 12.980803 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-84°C/9mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%