Trifluoroacetic acid (C2HF3O2): structure, properties and hazards

Names and identifiers

IUPAC name: 2,2,2-trifluoroacetic acid
Synonyms: TFA, perfluoroacetic acid, Perfluoroacetic acid
+ 36 more
2,2,2-trifluoroacetic acid, Trifluoracetic acid, Trifluoroethanoic acid, Acetic acid, trifluoro-, Kyselina trifluoroctova, Acetic acid, 2,2,2-trifluoro-, Trifluoressigsaeure, BRN 0742035, acide trifluoroacetique, DTXSID9041578, E5R8Z4G708, NSC-77366, CHEMBL506259, CHEBI:45892, Acid, Trifluoroacetic, TRIFLUOROACETIC ACID (II), TRIFLUOROACETIC ACID [II], RefChem:6326, trifluoroacetic acid (tfa), trifluoroacetic acid . . . %, 200-929-3, trifluoroaceticacid, trifluoro-acetic acid, trifluoro acetic acid, CF3COOH, MFCD00004169, trifluroacetic acid, NSC 77366, triflouroacetic acid, 1,1,1-Trifluoroacetic acid, triflouro acetic acid, 2,2,2-trifluoro-acetic acid, trifluoracetate, Trifluoroacetic acid, biochemical grade, Trifluoroacetic acid pound TFA pound(c), C2HF3O2
Molecular formula: C₂HF₃O₂
Empirical formula: C₂HF₃O₂
Molecular weight: 114.02 g/mol
Exact mass: 113.99286
CAS number: 76-05-1
PubChem CID: 6422
Canonical SMILES: C(=O)(C(F)(F)F)O
Isomeric SMILES: C(=O)(C(F)(F)F)O
InChI: InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKey: DTQVDTLACAAQTR-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless, fuming liquid; hygroscopic[4]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Trifluoroacetic acid appears as a colorless fuming liquid with a pungent odor. Soluble in water and denser than water. Corrosive to skin, eyes and mucous membranes. Used to make other chemicals and as a solvent. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– FUMING COLOURLESS LIQUID WITH PUNGENT ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown Colorless, fuming liquid; hygroscopic [4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 1128
Odor: Strong pungent odor[4]
Melting point: -15.25 °C[5]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
−15 °C -15 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−15.3 °Cshown -15.25 °C [5] PAC Chemical Database, U.S. Department of Energy
Boiling point: 71.1 °C @760 [mmHg][5]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
72 °C 72 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
71.1 °Cshown 71.1 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy
Density: 1.535 @25 °C[5]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– Relative density (water = 1): 1.5 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown 1.535 @25 °C [5] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, g/100ml at 20 °C: 100 (very good)[3]
2 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– In water, miscible at 20 °C [4] Hazardous Substances Data Bank (HSDB)cites United States Environmental Protection Agency/ Prevention, Pesticides and Toxic Substances; Status of Pesticides in Registration, Reregistration, and Special Review. (1998) EPA 738-R-98-002
–shown Solubility in water, g/100ml at 20 °C: 100 (very good) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: -2.1[3]
Vapor pressure: Vapor pressure, kPa at 20 °C: 11[3]
Refractive index: Index of refraction: 1.2850 at 20 °C/D[4]

Value	As written	Source
–	Trifluoroacetic acid appears as a colorless fuming liquid with a pungent odor. Soluble in water and denser than water. Corrosive to skin, eyes and mucous membranes. Used to make other chemicals and as a solvent.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	FUMING COLOURLESS LIQUID WITH PUNGENT ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	Colorless, fuming liquid; hygroscopic	[4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 1128

Value	As written	Source
−15 °C	-15 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−15.3 °Cshown	-15.25 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
72 °C	72 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
71.1 °Cshown	71.1 °C @760 [mm Hg]	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	Relative density (water = 1): 1.5	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	1.535 @25 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	In water, miscible at 20 °C	[4] Hazardous Substances Data Bank (HSDB)cites United States Environmental Protection Agency/ Prevention, Pesticides and Toxic Substances; Status of Pesticides in Registration, Reregistration, and Special Review. (1998) EPA 738-R-98-002
–shown	Solubility in water, g/100ml at 20 °C: 100 (very good)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 7
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.5
H-bond donors: 1
H-bond acceptors: 1 computed here · PubChem 5
Rotatable bonds: 0
TPSA (Å²): 37.3
Formal charge: 0
XLogP3: 0.9 PubChem
Complexity: 83 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C21.07%
H0.88%
F49.99%
O28.06%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 0.63 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.95 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 114.02
log P ≤ 5 (Crippen): 0.63
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [6].

Corrosive
Harmful or irritant

H314Causes severe skin burns and eye damage
H332Harmful if inhaled
H412Harmful to aquatic life with long lasting effects

Precautionary statements: P260, P261, P264, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

View all classifications (2)

[6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH314, H332, H412
[7] European Chemicals Agency (ECHA) · 472 reports · DangerH290, H302, H314, H318, H332, H412

First aid

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: Refer to the "General First Aid" section. Specific First Aid: For corrosives, in case of contact, immediately flush skin or eyes with running water for at least 30 minutes. Additional flushing may be required. (ERG, 2024)[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[8]
Fresh air, rest. Half-upright position. Refer immediately for medical attention.[3]
Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer immediately for medical attention.[3]

Storage

Separated from strong bases, metals, oxidants and food and feedstuffs. Keep in a well-ventilated room. Store in an area without drain or sewer access.[3]

Incompatibilities

A solution of 30% aqueous hydrogen peroxide in trifluoroacetic acid is useful for destructive oxidation of the aromatic ring in preference to the side chains as is usual with most oxidants. During work-up operations, the excess peroxide must be catalytically decomposed with manganese dioxide before removal of solvent to prevent explosions.[4]

Safety data sheets on the supplier’s page: TCI (Tokyo Chemical Industry), Hairui Chemical, Chem-Impex.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[11]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[14]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.