(3S)-3-Hydroxy-4,4,4-trifluorobutanoic acid
Basic information
- CAS
128899-79-6- Standard SMILES
O=C(O)C[C@H](O)C(F)(F)F- InChIKey
ASQMUMZEQLWJRC-REOHCLBHSA-N- Molecular formula
- C4H5F3O3
- Average molar mass
- 158.08 g/mol
- Monoisotopic mass
- 158.0190785
Names & identifiers
- Preferred name
- (3S)-3-Hydroxy-4,4,4-trifluorobutanoic acid
- IUPAC
- (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid
- English name
- (S)-4,4,4-Trifluoro-3-hydroxybutyric acid
- Molecular formula
- C4H5F3O3
- Molecular weight
- 158.08
Names & synonyms
128899-79-6(3S)-3-Hydroxy-4,4,4-trifluorobutanoic acidRefChem:401390691-613-8(S)-4,4,4-Trifluoro-3-hydroxybutyric acid(3S)-4,4,4-trifluoro-3-hydroxybutanoic acid(S)-4,4,4-Trifluoro-3-hydroxybutanoic AcidMFCD03093018(R)-3-Hydroxy-4,4,4-trifluorobutyric acid(S)-4,4,4-Trifluoro-3-hydroxybutyricacidSCHEMBL1967208ASQMUMZEQLWJRC-REOHCLBHSA-N
Show more names
S-TFHBA(S)-3-HYDROXY-4,4,4-TRIFLUOROBUTYRIC ACID(3S)-3-Hydroxy-4,4,4-trifluorobutyric acid
SBB087255AKOS005063872SY270521CS-0344978H59376EN300-1932684butanoic acid, 4,4,4-trifluoro-3-hydroxy-, (3s)-
Database identifiers
- CAS
128899-79-6- PubChem CID
- 7000146
- EC Number
- 691-613-8
- Nikkaji
- J1.079.594J
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- Boiling point
- 261.3 · 261.3±40.0 °C(Predicted)
- Density
- 1.527 · 1.527±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.72 · 3.72±0.10(Predicted)
- form
- Solid
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2915601990 · 2915601990
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2915601990
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501
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Related reactions
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Compound notes
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