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

• ChemBase ID: 80692
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: n1c(scc1c1cccc(c1)Br)C
• Canonical SMILES: Brc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C10H8BrNS/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,1H3
• InChIKey: GVHUQXQVSWGYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(3-bromophenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(3-Bromophenyl)-2-methyl-1,3-thiazole 95%; 4-(3-bromophenyl)-2-methyl-1,3-thiazole

Database IDs

• CAS Number: 342405-21-4
• MDL Number: MFCD02681947
• PubChem SID: 162067812
• PubChem CID: 2776496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5564644
• LogD (pH = 7.4): 3.5569258
• Log P: 3.5569317
• Molar Refractivity: 58.0941 cm^3
• Polarizability: 23.514105 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C
• Partition Coefficient: 3.265
• Hydrophobicity(logP): 3.948

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%