(R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanone - CAS 93239-42-0

Catalog:	BB040815
Product Name:	(R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanone
CAS:	93239-42-0
Synonyms:	(4R)-4-methyl-4-(trichloromethyl)oxetan-2-one

Technical Data

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Computed Properties

IUPAC Name:	(4R)-4-methyl-4-(trichloromethyl)oxetan-2-one
Description:	(R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanone (CAS# 93239-42-0 ) is a useful research chemical.
Molecular Weight:	203.45
Molecular Formula:	C5H5Cl3O2
Canonical SMILES:	CC1(CC(=O)O1)C(Cl)(Cl)Cl
InChI:	InChI=1S/C5H5Cl3O2/c1-4(5(6,7)8)2-3(9)10-4/h2H2,1H3/t4-/m1/s1
InChI Key:	MIYJBPXTAZJPGX-SCSAIBSYSA-N
Boiling Point:	120 °C0.1 mmHg (lit.)
Melting Point:	43-44 °C(lit.)
Purity:	95 %
Density:	1.591 g/cm³
Storage:	2-8 °C
MDL:	MFCD00060124
LogP:	2.06220

Publication Number	Title	Priority Date
WO-2019234115-A1	Alkoxy-substituted pyridinyl derivatives as lpa1 receptor antagonists and their use in the treatment of fibrosis	20180607
TW-202016090-A	Pyridyl derivatives substituted with alkoxy groups	20180607
AU-2019282274-A1	Alkoxy-substituted pyridinyl derivatives as LPA1 receptor antagonists and their use in the treatment of fibrosis	20180607
BR-112020024879-A2	COMPOUND, PHARMACEUTICAL COMPOSITION, USE OF A COMPOUND, AND, METHOD	20180607
CN-112236424-A	Alkoxy-substituted pyridyl derivatives	20180607

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	201.935512
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	201.935512
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9