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

• ChemBase ID: 92879
• Molecular Formular: C11H8ClNOS
• Molecular Mass: 237.70532
• Monoisotopic Mass: 237.00151256
• SMILES: s1cc(c2cccc(c2)C(=O)Cl)nc1C
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C11H8ClNOS/c1-7-13-10(6-15-7)8-3-2-4-9(5-8)11(12)14/h2-6H,1H3
• InChIKey: HPNXILHANJPJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-4-yl)benzoyl chloride
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-4-yl)benzoyl chloride
• Synonyms: 3-(2-Methyl-1,3-thiazol-4-yl)benzoyl chloride 97%

Database IDs

• MDL Number: MFCD06659063
• PubChem SID: 162079577
• PubChem CID: 2795381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.978624
• LogD (pH = 7.4): 2.9790857
• Log P: 2.9790916
• Molar Refractivity: 61.586 cm^3
• Polarizability: 24.550623 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-55°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon