5-bromo-4-methyl-2-phenyl-1,3-thiazole

• ChemBase ID: 86689
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: s1c(c(C)nc1c1ccccc1)Br
• Canonical SMILES: Cc1nc(sc1Br)c1ccccc1
• InChI: InChI=1S/C10H8BrNS/c1-7-9(11)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: XNYKJKJMPCGEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-2-phenyl-1,3-thiazole
• IUPAC Traditional name: 5-bromo-4-methyl-2-phenyl-1,3-thiazole
• Synonyms: (5-Bromo-4-methyl-1,3-thiazol-2-yl)benzene; 5-Bromo-4-methyl-2-phenyl-1,3-thiazole

Database IDs

• CAS Number: 28771-82-6
• MDL Number: MFCD04974049
• PubChem SID: 162073805
• PubChem CID: 2795494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7228913
• LogD (pH = 7.4): 3.722927
• Log P: 3.7229276
• Molar Refractivity: 67.7422 cm^3
• Polarizability: 22.923878 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%