ContaminantDB: Trifluoroacetic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:39:40 UTC

Update Date

2016-11-09 01:15:07 UTC

Accession Number

CHEM014952

Identification

Common Name

Trifluoroacetic acid

Class

Small Molecule

Description

A monocarboxylic acid that is the trifluoro derivative of acetic acid.

Contaminant Sources

HMDB Contaminants - Urine
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acide trifluoroacetique	ChEBI
CF3COOH	ChEBI
Perfluoroacetic acid	ChEBI
TFA	ChEBI
Trifluoressigsaeure	ChEBI
Perfluoroacetate	Generator
Trifluoroacetate	Generator
Kyselina trifluoroctova	HMDB
Trifluoracetic acid	HMDB
Trifluoressigsaure	HMDB
Trifluoro-acetic acid	HMDB
Trifluoroacetic acid (acd/name 4.0)	HMDB
Trifluoroethanoic acid	HMDB
Trifluoroacetate, cesium	HMDB
Cesium trifluoroacetate	HMDB
Acid, trifluoroacetic	HMDB

Chemical Formula

C₂HF₃O₂

Average Molecular Mass

114.023 g/mol

Monoisotopic Mass

113.993 g/mol

CAS Registry Number

76-05-1

IUPAC Name

trifluoroacetic acid

Traditional Name

trifluoroacetic acid

SMILES

OC(=O)C(F)(F)F

InChI Identifier

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

InChI Key

DTQVDTLACAAQTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Alpha-halocarboxylic acids and derivatives

Direct Parent

Alpha-halocarboxylic acids

Alternative Parents

Substituents

Alpha-halocarboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organofluorine compound (CHEBI:45892 )
monocarboxylic acid (CHEBI:45892 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.44 g/L	ALOGPS
logP	1.35	ALOGPS
logP	0.91	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	13.65 m³·mol⁻¹	ChemAxon
Polarizability	5.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fr2-9000000000-aed48110ad973f60f967	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fr2-9000000000-aed48110ad973f60f967	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-9800000000-64af0ed90b44921a8598	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-6486af0c8d0cb2ffc046	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-4123b2a64da148de5520	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-5fafa8af09d8d967e934	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-9400000000-9e0a359637ad331a88cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-e075928119727c5bd97c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-7ac289544d7fbcd31ddc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1900000000-c819a03ff7e001afe080	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-81fa945f315b69cbc971	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-81fa945f315b69cbc971	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-c843b2c6c3dbe039e931	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-9e0ad7eda719e2713e8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-9e0ad7eda719e2713e8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-9e0ad7eda719e2713e8a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0014118

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Trifluoroacetic_acid

Chemspider ID

Not Available

ChEBI ID

45892

PubChem Compound ID

6422

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11498800

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7696372

3. Yi GS, Lee WB, Chow GM: Synthesis of LiYF4, BaYF5, and NaLaF4 optical nanocrystals. J Nanosci Nanotechnol. 2007 Aug;7(8):2790-4.

4. Marchetti F, Marchetti F, Melai B, Pampaloni G, Zacchini S: Synthesis and reactivity of Haloacetato derivatives of iron(II) including the crystal and the molecular structure of [Fe(CF3COOH)2(micro-CF3COO)2]n. Inorg Chem. 2007 Apr 16;46(8):3378-84. Epub 2007 Mar 13.

Trifluoroacetic acid (CHEM014952)

Structure for CHEM014952: Trifluoroacetic acid