2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl chloride

• ChemBase ID: 91192
• Molecular Formular: C11H7Cl2NOS
• Molecular Mass: 272.15038
• Monoisotopic Mass: 270.96254021
• SMILES: n1c(c2ccc(cc2)Cl)sc(c1C)C(=O)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(s1)C(=O)Cl)C
• InChI: InChI=1S/C11H7Cl2NOS/c1-6-9(10(13)15)16-11(14-6)7-2-4-8(12)5-3-7/h2-5H,1H3
• InChIKey: BCMARAXFBBVCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl chloride
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl chloride
• Synonyms: 2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl chloride 95%; 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl chloride

Database IDs

• CAS Number: 54001-22-8
• MDL Number: MFCD07772805
• PubChem SID: 162077896
• PubChem CID: 7164562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.715571
• LogD (pH = 7.4): 3.7155757
• Log P: 3.7155757
• Molar Refractivity: 76.6631 cm^3
• Polarizability: 25.833284 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-176°C

Safety Information

• Storage Warning: Corrosive/Keep Under nitrogen

Product Information

• Purity: 95%