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

• ChemBase ID: 64150
• Molecular Formular: C4H4BrNOS
• Molecular Mass: 194.04966
• Monoisotopic Mass: 192.91969675
• SMILES: n1c(scc1Br)OC
• Canonical SMILES: COc1nc(cs1)Br
• InChI: InChI=1S/C4H4BrNOS/c1-7-4-6-3(5)2-8-4/h2H,1H3
• InChIKey: OZROWEIIPIELCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxy-1,3-thiazole
• IUPAC Traditional name: 4-bromo-2-methoxy-1,3-thiazole
• Synonyms: 4-Bromo-2-methoxy-1,3-thiazole; 4-Bromo-2-methoxythiazole

Database IDs

• CAS Number: 240816-35-7
• MDL Number: MFCD07787374
• PubChem SID: 162029889
• PubChem CID: 2763266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.132892
• LogD (pH = 7.4): 2.132892
• Log P: 2.132892
• Molar Refractivity: 35.6679 cm^3
• Polarizability: 13.818014 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%