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

• ChemBase ID: 77176
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: n1c(scc1c1ccc(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C10H8BrNS/c1-7-12-10(6-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3
• InChIKey: OHDZDHHETRGNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(4-bromophenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(4-bromophenyl)-2-methyl-1,3-thiazole; 4-(4-Bromophenyl)-2-methyl-1,3-thiazole 97%; 4-(4-Bromo-phenyl)-2-methyl-thiazole

Database IDs

• CAS Number: 66047-74-3
• MDL Number: MFCD00098207
• PubChem SID: 162042050
• PubChem CID: 620138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.556461
• LogD (pH = 7.4): 3.5569258
• Log P: 3.5569317
• Molar Refractivity: 58.0941 cm^3
• Polarizability: 23.51313 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-137°C; 137 - 139°C
• Hydrophobicity(logP): 3.953

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 90%; 95%