4-(2,4-difluorophenyl)oxane-4-carboxylic acid

• ChemBase ID: 244499
• Molecular Formular: C12H12F2O3
• Molecular Mass: 242.2186864
• Monoisotopic Mass: 242.07545068
• SMILES: C1(c2c(cc(cc2)F)F)(C(=O)O)CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)F)C1(CCOCC1)C(=O)O
• InChI: InChI=1S/C12H12F2O3/c13-8-1-2-9(10(14)7-8)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
• InChIKey: VIYHNGKWSFKLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(2,4-difluorophenyl)oxane-4-carboxylic acid
• Synonyms: 4-(2,4-difluorophenyl)oxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD21413316
• PubChem SID: 164300409
• PubChem CID: 64561177

CALCULATED PROPERTIES

• Acid pKa: 3.6390595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31521866
• LogD (pH = 7.4): -1.1561248
• Log P: 2.1728823
• Molar Refractivity: 56.4232 cm^3
• Polarizability: 21.37338 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%