4-methyl-2-phenyl-1,3-thiazole-5-carbonyl chloride

• ChemBase ID: 54253
• Molecular Formular: C11H8ClNOS
• Molecular Mass: 237.70532
• Monoisotopic Mass: 237.00151256
• SMILES: c1cccc(c1)c1sc(c(n1)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H8ClNOS/c1-7-9(10(12)14)15-11(13-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: ZQWZVEKZFVCSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1,3-thiazole-5-carbonyl chloride
• IUPAC Traditional name: 4-methyl-2-phenyl-1,3-thiazole-5-carbonyl chloride
• Synonyms: 4-Methyl-2-phenyl-thiazole-5-carbonyl chloride; 5-(Chlorocarbonyl)-4-methyl-2-phenyl-1,3-thiazole; 4-Methyl-2-phenyl-1,3-thiazole-5-carbonyl chloride

Database IDs

• CAS Number: 54001-18-2
• MDL Number: MFCD02677709
• PubChem SID: 162059016
• PubChem CID: 2776120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.111526
• LogD (pH = 7.4): 3.111531
• Log P: 3.111531
• Molar Refractivity: 71.8583 cm^3
• Polarizability: 23.918587 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%