(2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid
Basic information
- CAS
24435-45-8- Standard SMILES
C[C@](O)(C(=O)O)C(F)(F)F- InChIKey
CTGJACFEVDCYMC-VKHMYHEASA-N- Molecular formula
- C4H5F3O3
- Average molar mass
- 158.08 g/mol
- Monoisotopic mass
- 158.0190785
Names & identifiers
- Preferred name
- (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid
- IUPAC
- (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
- English name
- (S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid
- Molecular formula
- C4H5F3O3
- Molecular weight
- 158.08
Names & synonyms
24435-45-8(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acidDTXSID60427057RefChem:398481DTXCID10377891671-271-6(S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid(S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic AcidMFCD07375449(S)-2-Hydroxy-2-(trifluoromethyl)propionic AcidPropanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl-, (2S)-(S)-3,3,3-Trifluoro-2-hydroxyisobutyric Acid
Show more names
S-TFM-LA(S)-α-(Trifluoromethyl)lactic acid(+)-3,3,3-Trifluoro-2-methyl-D-lactic acid(S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic(S)-2-(trifluoromethyl)-2-hydroxypropanoic acid(2S)-2-Hydroxy-2-(trifluoromethyl)propanoic acid(S)-2-Hydroxy-2-trifluoro-oro-methylpropionic acid
SY103950(s)-2-(trifluoromethyl)-2-hydroxypropionic acidSCHEMBL568924AKOS005063415AKOS006239564CS-W010905SB44539DS-12417
Database identifiers
- CAS
24435-45-8- PubChem CID
- 7019028
- DTXSID
DTXSID60427057- EC Number
- 671-271-6
- Nikkaji
- J1.092.117A
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 152
Physicochemical properties
- Melting point
- 110 °C · 110 °C
- Boiling point
- 60 · 60-64°C 20mm
- Density
- 1.532 · 1.532±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- -16.5 ° · -16.5 ° (C=5, H2O)
- Flash point
- 103.4 · 103.4±25.9℃
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Water Solubility
- Soluble in water
- form
- powder to crystal
- pka
- 2.46 · 2.46±0.22(Predicted)
- color
- White to Almost white
- optical activity
- Consistent with structure
- InChI
- InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)/t3-/m0/s1
- InChIKey
- CTGJACFEVDCYMC-VKHMYHEASA-N
- SMILES
- C(O)(=O)[C@@](O)(C)C(F)(F)F
- CAS DataBase Reference
- 24435 · 24435-45-8(CAS DataBase Reference)
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
H290 (33.3%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesMet. Corr. 1 (33.3%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 3261 8/PG III
- hs_code
- 2918199890
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
Suppliers
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Related reactions
9 records
Compound notes
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