4,4,4-Trifluorobutanoic acid
Basic information
- CAS
406-93-9- Standard SMILES
O=C(O)CCC(F)(F)F- InChIKey
WTUCTMYLCMVYEX-UHFFFAOYSA-N- Molecular formula
- C4H5F3O2
- Average molar mass
- 142.08 g/mol
- Monoisotopic mass
- 142.02416406
Names & identifiers
- Preferred name
- 4,4,4-Trifluorobutanoic acid
- IUPAC
- 4,4,4-trifluorobutanoic acid
- English name
- 4,4,4-Trifluorobutyric acid
- Molecular formula
- C4H5F3O2
- Molecular weight
- 142.08
Names & synonyms
406-93-94,4,4-trifluorobutanoic acidRefChem:506989670-541-04,4,4-Trifluorobutyric AcidBUTANOIC ACID, 4,4,4-TRIFLUORO-4,4,4-trifluoro-butyric acidC4H5F3O2MFCD000776044,4,4-TrifluorobutyricAcid4,4,4 trifluorobutyric acidEF10052
Show more names
RARECHEM AL BO 09924,4-Trifluorobutyric acid4,4,4-Trifluorobutyricacid,97%4,4,4-Trifluorobutyric acid 97%4,4,4-Trifluorobutanoic acid 97%4,4,4-Trifluorobutyric acid, 98.0%4,4,4-Trifluorobutyricacid,min.98%
TrFCAs n=2SCHEMBL38157trifluoropropylcarboxylic acidSCHEMBL503581SCHEMBL8651993-trifluoromethylpropionic acid4, 4,4-trifluorobutyric acid4,4,4,-trifluorobutyric acid
Database identifiers
- CAS
406-93-9- PubChem CID
- 2777085
- DTXSID
DTXSID30380367- EC Number
- 670-541-0
- Nikkaji
- J135.448E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Melting point
- 25 · 25-31 °C
- Boiling point
- 166 · 166-167°C
- Density
- 1 · >1.0
- refractive index
- 20 · n20/D 1.351
- Flash point
- 166 · 166-167°C
- storage temp.
- 2 · 2-8°C
- pka
- 1 · pK1:4.16 (25°C)
- form
- powder to lump
- color
- White to Almost white
- Water Solubility
- Soluble in water.
- InChI
- InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
- InChIKey
- WTUCTMYLCMVYEX-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCC(F)(F)F
- CAS DataBase Reference
- 406 · 406-93-9(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 5 · GHS05
- Signal word
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, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, 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.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- wgk
- 3
- ridadr
- 3265
- hs_code
- 29159000
- risk_code
- 34-36
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-20
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Chemistry & industry
Applications
Uses4,4,4-Trifluorobutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
83 records
Compound notes
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