4-(2-fluorophenyl)oxane-4-carboxylic acid

• ChemBase ID: 19068
• Molecular Formular: C12H13FO3
• Molecular Mass: 224.2282232
• Monoisotopic Mass: 224.0848725
• SMILES: C1(c2c(F)cccc2)(C(=O)O)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccccc1F
• InChI: InChI=1S/C12H13FO3/c13-10-4-2-1-3-9(10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
• InChIKey: NRKNYZPHABISIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(2-fluorophenyl)oxane-4-carboxylic acid
• Synonyms: 4-(2-Fluoro-phenyl)-tetrahydro-pyran-4-carboxylic acid

Database IDs

• CAS Number: 889939-77-9
• MDL Number: MFCD08445765
• PubChem SID: 160982375
• PubChem CID: 17609122

CALCULATED PROPERTIES

• Acid pKa: 3.9641423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4862432
• LogD (pH = 7.4): -1.1490942
• Log P: 2.0301802
• Molar Refractivity: 56.2068 cm^3
• Polarizability: 21.580221 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false