5-(bromomethyl)-2,4-diphenyl-1,3-thiazole

• ChemBase ID: 92573
• Molecular Formular: C16H12BrNS
• Molecular Mass: 330.24218
• Monoisotopic Mass: 328.98738239
• SMILES: n1c(c2ccccc2)sc(c1c1ccccc1)CBr
• Canonical SMILES: BrCc1sc(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12BrNS/c17-11-14-15(12-7-3-1-4-8-12)18-16(19-14)13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: QDYJLVQRXQKPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2,4-diphenyl-1,3-thiazole
• IUPAC Traditional name: 5-(bromomethyl)-2,4-diphenyl-1,3-thiazole
• Synonyms: 5-(bromomethyl)-2,4-diphenyl-1,3-thiazole; 5-(Bromomethyl)-2,4-diphenyl-1,3-thiazole, tech

Database IDs

• CAS Number: 876316-44-8
• MDL Number: MFCD08271912
• PubChem SID: 162079271
• PubChem CID: 18525758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5950356
• LogD (pH = 7.4): 5.595061
• Log P: 5.5950613
• Molar Refractivity: 93.7667 cm^3
• Polarizability: 33.713776 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Product Information

• Purity: Tech