4,4,4-Trifluoro-3-hydroxybutanoic Acid - CAS 86884-21-1

Catalog:	BB038110
Product Name:	4,4,4-Trifluoro-3-hydroxybutanoic Acid
CAS:	86884-21-1
Synonyms:	4,4,4-trifluoro-3-hydroxybutanoic acid; 4,4,4-trifluoro-3-hydroxybutanoic acid

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Computed Properties

IUPAC Name:	4,4,4-trifluoro-3-hydroxybutanoic acid
Description:	4,4,4-Trifluoro-3-hydroxybutanoic Acid (CAS# 86884-21-1) is a useful research chemical.
Molecular Weight:	158.08
Molecular Formula:	C4H5F3O3
Canonical SMILES:	C(C(C(F)(F)F)O)C(=O)O
InChI:	InChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)
InChI Key:	ASQMUMZEQLWJRC-UHFFFAOYSA-N
LogP:	0.38430

Publication Number	Title	Priority Date
WO-2020222010-A1	Itaconic acid derivatives and uses thereof in treating an inflammatory disease or a disease associated with an undesirable immune response	20190430
WO-2020222011-A1	Itaconic acid derivatives and uses thereof in treating an inflammatory disease or a disease associated with an undesirable immune response	20190430
CN-108727155-B	Preparation method of E-1,1,1,4,4, 4-hexafluoro-2-butene	20180619
AU-2018233402-A1	Pyrimidinyl-pyridyloxy-naphthyl compounds and methods of treating ire1-related diseases and disorders	20170317
CN-111247136-A	Pyrimidinyl-pyridyloxy-naphthyl compounds and methods of treating diseases and disorders associated with IRE1	20170317

PMID	Publication Date	Title	Journal
12237829	20021001	Practical asymmetric synthetic route to 4,4,4-trifluoro-3-hydroxybutyrate: head-to-tail and head-to-head crystallizations through double and single hydrogen bonds of hetero- and homochiral 4,4,4-trifluoro-3-hydroxybutyrophenones	Chirality

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	130
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.01907850
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	158.01907850
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2