CAS 684-07-1 3,3,3-Trifluoro-2-hydroxypropanoic acid (HCID 244896)

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Basic information

CAS: 684-07-1
Standard SMILES: O=C(O)C(O)C(F)(F)F
InChIKey: BVKGUTLIPHZYCX-UHFFFAOYSA-N
Molecular formula: C3H3F3O3
Average molar mass: 144.05 g/mol

Names & identifiers

Preferred name: 3,3,3-Trifluoro-2-hydroxypropanoic acid
IUPAC: 3,3,3-trifluoro-2-hydroxypropanoic acid
English name: 3,3,3-Trifluorolactic acid
Molecular formula: C3H3F3O3
Molecular weight: 144.05

Names & synonyms

3,3,3-trifluoro-2-hydroxypropanoic acidRefChem:485060633-249-4684-07-13,3,3-Trifluorolactic acidTRIFLUOROLACTIC ACID3,3,3-TRIFLUORO-DL-LACTIC ACIDMFCD000518022-Hydroxy-3,3,3-trifluoropropanoic acidPROPANOIC ACID, 3,3,3-TRIFLUORO-2-HYDROXY-rac-Trifluorolactic Acid3,3,3-TRIFLUORO-2-HYDROXYPROPIONIC ACID

Show more names

(S)-3,3,3-Trifluoro-2-hydroxypropionic acidTF-LA3,3,3-Trifluorolacticacid,96%3,3,3-Trifluorolactic acid 96%

(DL)-3,3,3-TRIFLUOROLACTIC ACID3,3,3-TRIFLUOROLACTICACIDC3H3F3O3(R)-Trifluorolactic Acid2-Hydroxy-3,3,3-trifluoropropionic acid3,3,3-Trifluoro-D-lactic acid2-Hydroxy-3,3,3-trifluoropropanoic Acid; 3,3,3-Trifluoro-2-hydroxypropanoic Acid; 3,3,3-Trifluoro-2-hydroxypropionic Acid; 3,3,3-Trifluorolactic Acid; NSC 56231; ss,ss,ss-Trifluorolactic acidNSC56231

Database identifiers

CAS: 684-07-1
PubChem CID: 244896
EC Number: 633-249-4
Nikkaji: J3.200.813E

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 118

Physicochemical properties

Melting point: 68 · 68-69°C
Boiling point: 157 °C · 157°C 123mm
Density: 1.656 · 1.656±0.06 g/cm3(Predicted)
Flash point: 157 °C/123mm · 157°C/123mm
storage temp.: 2 · Storage temp. 2-8°C
pka: 2.29 · 2.29±0.11(Predicted)
form: powder
color: white
Water Solubility: Soluble in water.
Sensitive: Hygroscopic
BRN: 1907003 · 1907003
InChI: 1S/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)
InChIKey: BVKGUTLIPHZYCX-UHFFFAOYSA-N
SMILES: OC(C(O)=O)C(F)(F)F
CAS DataBase Reference: 684 · 684-07-1(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (14.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.