7-fluoro-1,3-benzoxazole-2-carboxylic acid

• ChemBase ID: 803334
• Molecular Formular: C8H4FNO3
• Molecular Mass: 181.1206632
• Monoisotopic Mass: 181.01752121
• SMILES: c12oc(nc1cccc2F)C(=O)O
• Canonical SMILES: OC(=O)c1nc2c(o1)c(F)ccc2
• InChI: InChI=1S/C8H4FNO3/c9-4-2-1-3-5-6(4)13-7(10-5)8(11)12/h1-3H,(H,11,12)
• InChIKey: AFIQTMKVSIOGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 7-fluoro-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 7-FLUORO-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.7052329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2243615
• LogD (pH = 7.4): -2.0030715
• Log P: 1.4976951
• Molar Refractivity: 39.6729 cm^3
• Polarizability: 15.954824 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%