Basic information
- CAS
599-00-8- Standard SMILES
[2H]OC(=O)C(F)(F)F- InChIKey
DTQVDTLACAAQTR-DYCDLGHISA-N- Molecular formula
- C2HF3O2
- Average molar mass
- 115.03 g/mol
- Monoisotopic mass
- 114.9991405
Overview
Trifluoroacetic acid-d1 is a fluoroalkanoic acid and a deuterated compound. It has a role as a NMR solvent.
Names & identifiers
- Preferred name
- Trifluoroacetic acid-d
- IUPAC
- deuterio 2,2,2-trifluoroacetate
- English name
- Trifluoroacetic acid-d
- Molecular formula
- C2DF3O2
- Molecular weight
- 115.03
Names & synonyms
Trifluoroacetic acid-dtrifluoroacetic acid-d1Trifluoroacetic (2H)acidAcetic acid-d, 2,2,2-trifluoro-EINECS 209-961-2deuterated trifluoroacetic acidTrifluoroacetic [2H]acidAcetic acidd, trifluoroRefChem:899575Acetic acidd, 2,2,2trifluoro209-961-2599-00-8
Show more names
Benzene-d6(TMS)QVXFFF &&d(acid)Deuterated silaneTriflouroacetic Acid-dTRIFLUOROACETIC ACID D1Trifluoro(O-2H)acetic acid
deuterio 2,2,2-trifluoroacetateDeuterotrifluoroacetic acidMFCD00044563Acetic acid-d, trifluoro-CF3COODTrifluoroacetic acid D1 >99.5%Trifluoroacetic acid-d (TFA-d)Trifluoroacetic acid-d, 99.5 atom % D
Database identifiers
- CAS
599-00-8- PubChem CID
- 71502
- DTXSID
DTXSID00893070- ChEBI
CHEBI:193050
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 83.4
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Physical DescriptionClear colorless liquid; Hygroscopic; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -15 °C · -15 °C
- Boiling point
- 72 · 72,4°C
- Density
- 1.493 g/mL · 1.493 g/mL at 25 °C(lit.)
- vapor pressure
- 11 hPa · 11 hPa ( 20 °C)
- refractive index
- 20 · n20/D 1.3(lit.)
- Flash point
- 72 °C · 72°C
- storage temp.
- Storage temperature: no restrictions.
- solubility
- Chloroform (Soluble), Methanol (Slightly)
- form
- Liquid
- Specific Gravity
- 1.5 · 1.5
- color
- Clear colorless
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationTrifluoroacetic acid-D1: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by inhalation; [Sigma-Aldrich MSDS] See Trifluoroacetic acid. See Deuterium.
Hazard Classes and CategoriesSkin Corr. 1A (100%)
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- F
- 10
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid-d, 2,2,2-trifluoro-: ACTIVE
Applications
UsesTrifluoroacetic acid-d may be employed as solvent to investigate the conformations of cyclic peptides by proton NMR spectra. It may be used to compose NMR solvent mixture to investigate the NMR spectra of high molecular weight polyesters such as polyglycolide (PG) and poly(ethylene terephthalate) (PET).
UsesTrifluoroacetic acid-d may be used as a 1H NMR and 13C NMR solvent.
General DescriptionTrifluoroacetic acid-d is a standard purity solvent suitable for routine NMR analyses (conducted at ambient temperatures where quality is less critical).
Upstream & downstream products
Upstream raw materials
Suppliers100 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
烟台索迪新材料有限公司+86-15726560565 15726560565 · [email protected]
艾吉析科技（上海）有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…