Methyl 5-Bromo-2-(trifluoromethyl)benzoate - CAS 842136-32-7

Catalog:	BB037155
Product Name:	Methyl 5-Bromo-2-(trifluoromethyl)benzoate
CAS:	842136-32-7
Synonyms:	5-bromo-2-(trifluoromethyl)benzoic acid methyl ester; methyl 5-bromo-2-(trifluoromethyl)benzoate

Technical Data

Patents

Computed Properties

IUPAC Name:	methyl 5-bromo-2-(trifluoromethyl)benzoate
Description:	Methyl 5-Bromo-2-(trifluoromethyl)benzoate (CAS# 842136-32-7) is a useful research chemical.
Molecular Weight:	283.04
Molecular Formula:	C9H6BrF3O2
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)Br)C(F)(F)F
InChI:	InChI=1S/C9H6BrF3O2/c1-15-8(14)6-4-5(10)2-3-7(6)9(11,12)13/h2-4H,1H3
InChI Key:	NAYMMKZHAIWOSK-UHFFFAOYSA-N
Appearance:	Colorless to yellow liquid
LogP:	3.25450

Publication Number	Title	Priority Date
WO-2021067458-A1	Protein-macromolecule conjugates and methods of use thereof	20190930
US-2020361939-A1	Modulators of alpha-1 antitrypsin	20190514
WO-2020247160-A1	Condensed tryciclic pyrroles as alpha-1 antitrypsin modulators	20190514
CA-3069046-A1	Ethynyl compounds, their preparation and their therapeutic use for the treatment of malaria	20170704
CN-110869350-A	Alkynyl compounds, their preparation and their therapeutic use	20170704

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Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	281.95033
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	281.95033
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4