2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid

• ChemBase ID: 246982
• Molecular Formular: C9H5F2NO2S
• Molecular Mass: 229.2033064
• Monoisotopic Mass: 229.00090585
• SMILES: c1(C(C(=O)O)(F)F)nc2c(s1)cccc2
• Canonical SMILES: OC(=O)C(c1nc2c(s1)cccc2)(F)F
• InChI: InChI=1S/C9H5F2NO2S/c10-9(11,8(13)14)7-12-5-3-1-2-4-6(5)15-7/h1-4H,(H,13,14)
• InChIKey: DGJHHJIQYJOCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
• IUPAC Traditional name: 1,3-benzothiazol-2-yldifluoroacetic acid
• Synonyms: 2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid

Database IDs

• PubChem SID: 164302892
• PubChem CID: 71758128

CALCULATED PROPERTIES

• Acid pKa: 3.0084884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43969998
• LogD (pH = 7.4): -0.57709706
• Log P: 2.8967733
• Molar Refractivity: 48.0323 cm^3
• Polarizability: 19.421787 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%