2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 17482
• Molecular Formular: C9H6ClFN2OS
• Molecular Mass: 244.6731432
• Monoisotopic Mass: 243.98733972
• SMILES: c12c(nc(s1)NC(=O)CCl)ccc(c2)F
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc(cc2)F
• InChI: InChI=1S/C9H6ClFN2OS/c10-4-8(14)13-9-12-6-2-1-5(11)3-7(6)15-9/h1-3H,4H2,(H,12,13,14)
• InChIKey: UTPHNOJSADNBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(6-fluoro-benzothiazol-2-yl)-acetamide; 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

Database IDs

• CAS Number: 263239-23-2
• MDL Number: MFCD06356490
• PubChem SID: 160980789
• PubChem CID: 2497583

CALCULATED PROPERTIES

• Acid pKa: 10.568555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7154741
• LogD (pH = 7.4): 2.715198
• Log P: 2.715478
• Molar Refractivity: 56.4346 cm^3
• Polarizability: 22.10589 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.754

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%