4-(2-bromophenyl)-2-methyl-1,3-thiazole

• ChemBase ID: 101502
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: c1(nc(sc1)C)c1c(Br)cccc1
• Canonical SMILES: Cc1scc(n1)c1ccccc1Br
• InChI: InChI=1S/C10H8BrNS/c1-7-12-10(6-13-7)8-4-2-3-5-9(8)11/h2-6H,1H3
• InChIKey: SXJQVZDDCODIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(2-bromophenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(2-bromophenyl)-2-methyl-1,3-thiazole

Database IDs

• CAS Number: 941717-01-7
• MDL Number: MFCD09879981
• PubChem SID: 162087972
• PubChem CID: 24229764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.556507
• LogD (pH = 7.4): 3.5569263
• Log P: 3.5569317
• Molar Refractivity: 58.0941 cm^3
• Polarizability: 23.519438 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.226
• Hydrophobicity(logP): 3.653

Product Information

• Purity: 95%; 95+%; 97%