5-[(2,2,2-trifluoroethoxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 56014
• Molecular Formular: C8H7F3O4
• Molecular Mass: 224.1339896
• Monoisotopic Mass: 224.02964336
• SMILES: c1(oc(cc1)COCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COCC(F)(F)F
• InChI: InChI=1S/C8H7F3O4/c9-8(10,11)4-14-3-5-1-2-6(15-5)7(12)13/h1-2H,3-4H2,(H,12,13)
• InChIKey: VASBYXQACGRWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,2,2-trifluoroethoxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(2,2,2-trifluoroethoxy)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(2,2,2-Trifluoroethoxy)methyl]-2-furoic acid

Database IDs

• CAS Number: 488795-29-5
• MDL Number: MFCD03292756
• PubChem SID: 162060777
• PubChem CID: 940410

CALCULATED PROPERTIES

• Acid pKa: 3.1124218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9171573
• LogD (pH = 7.4): -2.0176735
• Log P: 1.4419495
• Molar Refractivity: 42.5998 cm^3
• Polarizability: 15.607455 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.512

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%