1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 251600
• Molecular Formular: C9H4F3NOS
• Molecular Mass: 231.1943696
• Monoisotopic Mass: 230.99656941
• SMILES: c1(nc2c(s1)cccc2)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C9H4F3NOS/c10-9(11,12)7(14)8-13-5-3-1-2-4-6(5)15-8/h1-4H
• InChIKey: URZFAHJNXPMCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanone

Database IDs

• MDL Number: MFCD09040352
• PubChem SID: 164307510
• PubChem CID: 16226917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1809926
• LogD (pH = 7.4): 3.1809928
• Log P: 3.1809928
• Molar Refractivity: 48.0189 cm^3
• Polarizability: 18.758495 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.862

Product Information

• Purity: 95%