3-(1,1,2,2-tetrafluoroethoxy)benzoic acid

• ChemBase ID: 7111
• Molecular Formular: C9H6F4O3
• Molecular Mass: 238.1357528
• Monoisotopic Mass: 238.02530693
• SMILES: c1cc(cc(c1)C(=O)O)OC(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1cccc(c1)C(=O)O)(F)F)F
• InChI: InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-3-1-2-5(4-6)7(14)15/h1-4,8H,(H,14,15)
• InChIKey: KXSUHQSIHGQDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1,2,2-tetrafluoroethoxy)benzoic acid
• IUPAC Traditional name: 3-(1,1,2,2-tetrafluoroethoxy)benzoic acid
• Synonyms: 3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid; 3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid; 3-(1,1,2,2-四氟乙氧基)苯甲酸

Database IDs

• CAS Number: 70126-48-6
• MDL Number: MFCD00155925
• PubChem SID: 24879250; 160970418
• PubChem CID: 578680

CALCULATED PROPERTIES

• Acid pKa: 3.819563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1043288
• LogD (pH = 7.4): -0.46565723
• Log P: 2.787632
• Molar Refractivity: 44.9029 cm^3
• Polarizability: 16.56851 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126 °C(lit.); 127-128°C
• Boiling Point: 127-128°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: F2CHCF2OC6H4CO2H

DETAILS

Sigma Aldrich - 552208

Packaging
5 g in glass bottle