2-bromo-4-(3-methoxyphenyl)-1,3-thiazole

• ChemBase ID: 807458
• Molecular Formular: C10H8BrNOS
• Molecular Mass: 270.14562
• Monoisotopic Mass: 268.95099688
• SMILES: s1c(nc(c1)c1cc(ccc1)OC)Br
• Canonical SMILES: COc1cccc(c1)c1csc(n1)Br
• InChI: InChI=1S/C10H8BrNOS/c1-13-8-4-2-3-7(5-8)9-6-14-10(11)12-9/h2-6H,1H3
• InChIKey: DWWCYARMZHKGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(3-methoxyphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(3-methoxyphenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(3-METHOXYPHENYL)THIAZOLE

Database IDs

• CAS Number: 412923-56-9

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5715094
• LogD (pH = 7.4): 3.57151
• Log P: 3.57151
• Molar Refractivity: 60.1186 cm^3
• Polarizability: 24.414293 Å^3
• Polar Surface Area: 22.12 Å^2

PROPERTIES

Product Information

• Purity: 98%