2-(4-methylphenyl)-1,3-thiazole hydrobromide

• ChemBase ID: 256874
• Molecular Formular: C10H10BrNS
• Molecular Mass: 256.1621
• Monoisotopic Mass: 254.97173233
• SMILES: c1(nccs1)c1ccc(cc1)C.Br
• Canonical SMILES: Cc1ccc(cc1)c1nccs1.Br
• InChI: InChI=1S/C10H9NS.BrH/c1-8-2-4-9(5-3-8)10-11-6-7-12-10;/h2-7H,1H3;1H
• InChIKey: AABKORLIWHRTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,3-thiazole hydrobromide
• IUPAC Traditional name: 2-(4-methylphenyl)-1,3-thiazole hydrobromide
• Synonyms: 2-(4-methylphenyl)-1,3-thiazole hydrobromide

Database IDs

• MDL Number: MFCD11099504
• PubChem SID: 164312784
• PubChem CID: 42957697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1696632
• LogD (pH = 7.4): 3.170223
• Log P: 3.1702302
• Molar Refractivity: 61.4092 cm^3
• Polarizability: 20.152836 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.083

Product Information

• Purity: 95%