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

• ChemBase ID: 256434
• Molecular Formular: C10H7BrClNS
• Molecular Mass: 288.59128
• Monoisotopic Mass: 286.91710991
• SMILES: n1c(scc1CCl)c1cc(Br)ccc1
• Canonical SMILES: ClCc1csc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C10H7BrClNS/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10/h1-4,6H,5H2
• InChIKey: ATQRRFWNSXNVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole
• Synonyms: 2-(3-bromophenyl)-4-(chloromethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD06655331
• PubChem SID: 164312344
• PubChem CID: 4961959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.094174
• LogD (pH = 7.4): 4.094274
• Log P: 4.0942755
• Molar Refractivity: 73.3355 cm^3
• Polarizability: 24.86227 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 170°C
• Hydrophobicity(logP): 4.016

Product Information

• Purity: 95%