octafluorohexanedioic acid hydrate

• ChemBase ID: 137947
• Molecular Formular: C6H4F8O5
• Molecular Mass: 308.0801856
• Monoisotopic Mass: 307.99309899
• SMILES: C(=O)(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)O.O
• Canonical SMILES: OC(=O)C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F.O
• InChI: InChI=1S/C6H2F8O4.H2O/c7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18;/h(H,15,16)(H,17,18);1H2
• InChIKey: PYKYYOSVJRAVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octafluorohexanedioic acid hydrate
• IUPAC Traditional name: perfluoroadipic acid hydrate
• Synonyms: Perfluoroadipic acid hydrate; 八氟己二酸 水合物

Database IDs

• CAS Number: 123334-02-1
• MDL Number: MFCD00150953
• PubChem SID: 162232207; 24860411
• PubChem CID: 57347188

CALCULATED PROPERTIES

• Acid pKa: 0.77580315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.398756
• LogD (pH = 7.4): -4.5184608
• Log P: 2.5388193
• Molar Refractivity: 33.1106 cm^3
• Polarizability: 13.371208 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Linear Formula: HO2C(CF2)4CO2H·xH2O