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

• ChemBase ID: 275784
• Molecular Formular: C9H6BrNS
• Molecular Mass: 240.11964
• Monoisotopic Mass: 238.9404322
• SMILES: c1(nccs1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nccs1
• InChI: InChI=1S/C9H6BrNS/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H
• InChIKey: BETBCTULGKILCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08234431
• PubChem SID: 164331694
• PubChem CID: 53407338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4250648
• LogD (pH = 7.4): 3.4255552
• Log P: 3.4255614
• Molar Refractivity: 63.9908 cm^3
• Polarizability: 21.136 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.454

Product Information

• Purity: 95%