3,3,3-Trifluoro-2-oxopropanoic Acid - CAS 431-72-1

Catalog:	BB025349
Product Name:	3,3,3-Trifluoro-2-oxopropanoic Acid
CAS:	431-72-1
Synonyms:	3,3,3-trifluoro-2-oxopropanoic acid;hydrate; 3,3,3-trifluoro-2-oxopropanoic acid;hydrate

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Computed Properties

IUPAC Name:	3,3,3-trifluoro-2-oxopropanoic acid;hydrate
Description:	3,3,3-Trifluoro-2-oxopropanoic Acid (CAS# 431-72-1) is a useful reagent in the biotransformation of pentafluoropropane in rat and humans.
Molecular Weight:	142.03
Molecular Formula:	C3HF3O3
Canonical SMILES:	C(=O)(C(=O)O)C(F)(F)F.O
InChI:	InChI=1S/C3HF3O3.H2O/c4-3(5,6)1(7)2(8)9;/h(H,8,9);1H2
InChI Key:	DVIOGFLGQOLWTD-UHFFFAOYSA-N
Boiling Point:	54.3 °C at 760 mmHg
Density:	1.578 g/cm³
MDL:	MFCD04038370
LogP:	-1.25150

Publication Number	Title	Priority Date
WO-2021066155-A1	Method for producing perfluoro(2,4-dimethyl-2-fluoroformyl-1,3-dioxolane)	20191004
CN-111378162-A	Energy absorption method based on dynamic polymer	20190101
WO-2020130122-A1	Method for stabilizing perfluoro(2-methylene-4-methyl-1,3-dioxolane)-containing composition and stabilized perfluoro(2-methylene-4-methyl-1,3-dioxolane)-containing composition	20181220
JP-2020037548-A	Method for producing aldehyde adduct to hexafluoropropylene oxide and trifluoropyruvic acid fluoride dimer	20180903
WO-2020050249-A1	Aldehyde adduct to hexafluoropropylene oxide, method for producing trifluoropyruvate fluoride dimer, and method for producing perfluoro(2,4-dimethyl-2-fluoroformyl-1,3-dioxolane)	20180903

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GHS Hazard Statement:	H314 (66.67%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.99834306
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	159.99834306
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0