4-[4-(4-bromophenyl)phenyl]-2-methyl-1,3-thiazole

• ChemBase ID: 300187
• Molecular Formular: C16H12BrNS
• Molecular Mass: 330.24218
• Monoisotopic Mass: 328.98738239
• SMILES: Cc1nc(cs1)c1ccc(cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C16H12BrNS/c1-11-18-16(10-19-11)14-4-2-12(3-5-14)13-6-8-15(17)9-7-13/h2-10H,1H3
• InChIKey: QSZZRPKYBPZIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-bromophenyl)phenyl]-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-[4-(4-bromophenyl)phenyl]-2-methyl-1,3-thiazole
• Synonyms: 4-(4'-Bromo-4-biphenylyl)-2-methylthiazole

Database IDs

• MDL Number: MFCD22683002

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.203686
• LogD (pH = 7.4): 5.204151
• Log P: 5.204157
• Molar Refractivity: 83.2303 cm^3
• Polarizability: 34.390484 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%