4-(2-methyl-1,3-thiazol-4-yl)benzoyl chloride

• ChemBase ID: 88037
• Molecular Formular: C11H8ClNOS
• Molecular Mass: 237.70532
• Monoisotopic Mass: 237.00151256
• SMILES: n1c(scc1c1ccc(cc1)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H8ClNOS/c1-7-13-10(6-15-7)8-2-4-9(5-3-8)11(12)14/h2-6H,1H3
• InChIKey: WJQGMUPBMHWAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)benzoyl chloride
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)benzoyl chloride
• Synonyms: 4-(2-methyl-1,3-thiazol-4-yl)benzoyl chloride; 4-(2-Methyl-1,3-thiazol-4-yl)benzoyl chloride, tech

Database IDs

• CAS Number: 857283-93-3
• MDL Number: MFCD08271902
• PubChem SID: 162075077
• PubChem CID: 7537526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9786282
• LogD (pH = 7.4): 2.9790857
• Log P: 2.9790916
• Molar Refractivity: 61.586 cm^3
• Polarizability: 24.552101 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127°C

Product Information

• Purity: Tech