1-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 42374
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c1(ncc(s1)COc1ccc(C(=O)C)cc1)Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)OCc1cnc(s1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-8(15)9-2-4-10(5-3-9)16-7-11-6-14-12(13)17-11/h2-6H,7H2,1H3
• InChIKey: FWMMAMJSDCWVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}ethanone
• Synonyms: 1-{4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]phenyl}-1-ethanone

Database IDs

• CAS Number: 339104-75-5
• MDL Number: MFCD01568813
• PubChem SID: 162047137
• PubChem CID: 2764388

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.270027
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8029394
• LogD (pH = 7.4): 2.8029418
• Log P: 2.8029418
• Molar Refractivity: 67.555 cm^3
• Polarizability: 25.988064 Å^3
• Polar Surface Area: 39.19 Å^2

PROPERTIES

Physical Property

• Melting Point: 85 - 86 °C; 85-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%