trifluoroethan(2H)oic acid

• ChemBase ID: 106237
• Molecular Formular: C2HF3O2
• Molecular Mass: 114.0233496
• Monoisotopic Mass: 113.99286393
• SMILES: OC(=O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F
• InChI: InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: DTQVDTLACAAQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroethan(^2H)oic acid
• IUPAC Traditional name: trifluoroethan(^2H)oic acid
• Synonyms: Trifluoroacetic acid-d; TRIFLUOROACETIC ACID-D₁; 氘代三氟乙酸; 氘代-三氟乙酸

Database IDs

• CAS Number: 599-00-8
• EC Number: 209-961-2
• MDL Number: MFCD00044563
• Beilstein Number: 1768662
• PubChem SID: 24856347; 24877754; 24849189; 24864586; 162093138; 24858698
• PubChem CID: 71502

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 13.6539 cm^3
• Polarizability: 5.227252 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid in prescored ampoules
• Melting Point: -15°C
• Boiling Point: 72°C; 75 °C(lit.)
• Density: 1.493 g/mL at 25 °C(lit.); 1.50
• Refractive Index: n20/D 1.3(lit.)
• Mass Shift: M+1

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2699; UN2699
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1; I
• Risk Statements: 20-35-52/53
• Safety Statements: 9-26-27/28-45-61; 9-26-27-28-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H332-H402-H412; H314-H332
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2699 8/PG 1

Product Information

• Purity: 99.5%; 99.5%(Isotopic)
• Isotopic Purity: 99 atom % D; 99.5 atom % D
• Packaging: pk of 10 × 0.75 mL; pk of 10 × 1 mL; pk of 5 × 0.5 mL
• Mol. Weight: mol wt 115.02 by atom % calculation; mol wt 115.03
• Linear Formula: CF3COOD

DETAILS

MP Biomedicals - 02510739

CF₃COOD
Purity: 99.5% D atom.

Sigma Aldrich - 152005

Packaging
10×0.75, 10×1 mL in ampule
5, 10, 25 g in ampule

Sigma Aldrich - 269778

Packaging
1 pkg in ampule

Sigma Aldrich - 530514

Packaging
1 pkg in ampule

Sigma Aldrich - 308897

Packaging
1 pkg in ampule

Sigma Aldrich - 394300

Packaging
10 mL in ampule