4-(3-fluorophenyl)oxane-4-carboxylic acid

• ChemBase ID: 31649
• Molecular Formular: C12H13FO3
• Molecular Mass: 224.2282232
• Monoisotopic Mass: 224.0848725
• SMILES: C1(C(=O)O)(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)C(=O)O
• InChI: InChI=1S/C12H13FO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)
• InChIKey: YRTZKIQGOZNELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(3-fluorophenyl)oxane-4-carboxylic acid
• Synonyms: 4-(3-fluorophenyl)oxane-4-carboxylic acid; 4-(3-Fluoro-phenyl)-tetrahydro-pyran-4-carboxylic acid

Database IDs

• MDL Number: MFCD08690184
• PubChem SID: 160994956
• PubChem CID: 16766584

CALCULATED PROPERTIES

• Acid pKa: 3.9651825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4872435
• LogD (pH = 7.4): -1.1485183
• Log P: 2.0301802
• Molar Refractivity: 56.2068 cm^3
• Polarizability: 21.580355 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.179

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%