4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoic acid

• ChemBase ID: 12114
• Molecular Formular: C11H5F17O2
• Molecular Mass: 492.1290544
• Monoisotopic Mass: 492.00180914
• SMILES: C(C(C(C(C(C(C(C(CCC(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OC(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)
• InChIKey: JZRCRCFPVAXHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoic acid
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoic acid
• Synonyms: 2H,2H,3H,3H-Perfluoroundecanoic acid; 2H,2H,3H,3H-Perfluoroundecanoic acid 97%; 2H,2H,3H,3H-Perfluoroundecanoic acid; 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic acid; 2H,2H,3H,3H-全氟十一酸; 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-十七氟十一烷酸

Database IDs

• CAS Number: 34598-33-9
• EC Number: 252-108-4
• MDL Number: MFCD04038353
• PubChem SID: 24845861; 160975421
• PubChem CID: 2782413

CALCULATED PROPERTIES

• Acid pKa: 0.11068801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2825627
• LogD (pH = 7.4): 2.2766838
• Log P: 5.806076
• Molar Refractivity: 55.7445 cm^3
• Polarizability: 21.774643 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 93-97 °C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (NT); 97%
• Linear Formula: CF3(CF2)7CH2CH2COOH