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

• ChemBase ID: 275781
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: c1(nc(cs1)C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1scc(n1)C
• InChI: InChI=1S/C10H8BrNS/c1-7-6-13-10(12-7)8-3-2-4-9(11)5-8/h2-6H,1H3
• InChIKey: XIJUGCWQOMFCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16329140
• PubChem SID: 164331691
• PubChem CID: 54593857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5565495
• LogD (pH = 7.4): 3.5569267
• Log P: 3.5569317
• Molar Refractivity: 68.5823 cm^3
• Polarizability: 22.87909 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.953

Product Information

• Purity: 95%