2-(2,2,3,3-tetrafluoropropoxy)acetic acid

• ChemBase ID: 33556
• Molecular Formular: C5H6F4O3
• Molecular Mass: 190.0929528
• Monoisotopic Mass: 190.02530693
• SMILES: C(C(F)F)(F)(F)COCC(=O)O
• Canonical SMILES: FC(C(COCC(=O)O)(F)F)F
• InChI: InChI=1S/C5H6F4O3/c6-4(7)5(8,9)2-12-1-3(10)11/h4H,1-2H2,(H,10,11)
• InChIKey: LGOWEDZMVMBETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3-tetrafluoropropoxy)acetic acid
• IUPAC Traditional name: (2,2,3,3-tetrafluoropropoxy)acetic acid
• Synonyms: (2,2,3,3-Tetrafluoropropoxy)acetic acid; (2,2,3,3-Tetrafluoropropoxy)acetic acid

Database IDs

• CAS Number: 870-51-9
• MDL Number: MFCD00516982
• PubChem SID: 160996863
• PubChem CID: 2827675

CALCULATED PROPERTIES

• Acid pKa: 3.1603625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.544926
• LogD (pH = 7.4): -2.682647
• Log P: 0.7695112
• Molar Refractivity: 28.3255 cm^3
• Polarizability: 11.123874 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C5H6F4O3

DETAILS

Sigma Aldrich - CBR00509

Other Notes
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Legal Information
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