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

• ChemBase ID: 118061
• Molecular Formular: C8H4FNO3
• Molecular Mass: 181.1206632
• Monoisotopic Mass: 181.01752121
• SMILES: c1(c2c(no1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)noc2C(=O)O
• InChI: InChI=1S/C8H4FNO3/c9-4-1-2-5-6(3-4)10-13-7(5)8(11)12/h1-3H,(H,11,12)
• InChIKey: NBLVPKHTYRYSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,1-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2,1-benzoxazole-3-carboxylic acid
• Synonyms: 6-fluoro-2,1-benzisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09027551
• PubChem SID: 162090041
• PubChem CID: 45496735

CALCULATED PROPERTIES

• Acid pKa: 2.880098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1371323
• LogD (pH = 7.4): -2.0538087
• Log P: 1.4334042
• Molar Refractivity: 40.9283 cm^3
• Polarizability: 15.95423 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.222

Product Information

• Purity: 95+%