3,3,3-trifluoro-2,2-dimethylpropanoic acid

• ChemBase ID: 18781
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: O=C(O)C(C(F)(F)F)(C)C
• Canonical SMILES: OC(=O)C(C(F)(F)F)(C)C
• InChI: InChI=1S/C5H7F3O2/c1-4(2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)
• InChIKey: VMFSJVUPIXOCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2,2-dimethylpropanoic acid
• Synonyms: 3,3,3-Trifluoro-2,2-dimethylpropionic acid; 3,3,3-Trifluoro-2,2-dimethylpropionic acid; 3,3,3-三氟-2,2-二甲基丙酸

Database IDs

• CAS Number: 889940-13-0
• MDL Number: MFCD08445819
• PubChem SID: 160982088
• PubChem CID: 19867367

CALCULATED PROPERTIES

• Acid pKa: 3.477942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.072252944
• LogD (pH = 7.4): -1.4412385
• Log P: 1.9406178
• Molar Refractivity: 27.2786 cm^3
• Polarizability: 10.252094 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-71 °C; 66-73°C
• Boiling Point: 76-77°C/14mm; 76-77°C/14mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H7F3O2

DETAILS

Sigma Aldrich - 684694

Packaging
250 mg in glass bottle