(2E)-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 231764
• Molecular Formular: C12H8F6O3
• Molecular Mass: 314.1805392
• Monoisotopic Mass: 314.03776344
• SMILES: C(C(C(F)(F)F)F)(Oc1ccc(/C=C/C(=O)O)cc1)(F)F
• Canonical SMILES: FC(C(Oc1ccc(cc1)/C=C/C(=O)O)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H8F6O3/c13-10(11(14,15)16)12(17,18)21-8-4-1-7(2-5-8)3-6-9(19)20/h1-6,10H,(H,19,20)/b6-3+
• InChIKey: SBVOFXWCULDIMN-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(1,1,2,3,3,3-Hexafluoro-propoxy)-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD03988007
• PubChem SID: 164287674
• PubChem CID: 5845411

CALCULATED PROPERTIES

• Acid pKa: 3.8297136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.368904
• LogD (pH = 7.4): 0.7939223
• Log P: 4.0424066
• Molar Refractivity: 59.8087 cm^3
• Polarizability: 21.627996 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 4.194

Product Information

• Purity: 95%