3-Bromo-1,1,1-trifluoroacetone - CAS 431-35-6

Catalog:	BB025333
Product Name:	3-Bromo-1,1,1-trifluoroacetone
CAS:	431-35-6
Synonyms:	3-bromo-1,1,1-trifluoropropan-2-one

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-1,1,1-trifluoropropan-2-one
Description:	3-Bromo-1,1,1-trifluoroacetone (CAS# 431-35-6) is used to covalently modify cysteine-390 in the concentrated substrate of the supernatant isozyme of pig heart aspartate transaminase (I).
Molecular Weight:	190.95
Molecular Formula:	C3H2BrF3O
Canonical SMILES:	C(C(=O)C(F)(F)F)Br
InChI:	InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2
InChI Key:	ONZQYZKCUHFORE-UHFFFAOYSA-N
Boiling Point:	87 ℃
Purity:	95 %
Density:	1.83 g/cm³
Appearance:	Light yellow liquid
Storage:	Flammables area
MDL:	MFCD00039237
LogP:	1.51270

Publication Number	Title	Priority Date
JP-2021138753-A	Pest control method for harmful arthropods using heterocyclic compounds	20210610
CN-113307724-A	1-trifluoromethyl cinnamyl alcohol derivative and preparation method and application thereof	20210318
JP-2020180131-A	Harmful arthropod control method using heterocyclic compound	20200623
EP-3901151-A1	Halogenated-heteroaryl and other heterocyclic kinase inhibitors, and uses thereof	20200421
WO-2021211784-A2	Method of treating coronavirus infections	20200415

PMID	Publication Date	Title	Journal
20345286	20080101	Effect of norharmane in vitro on juvenile hormone epoxide hydrolase activity in the lower termite, Reticulitermes speratus	Journal of insect science (Online)
11456499	20010724	19F NMR of trifluoroacetyl-labeled cysteine mutants of myoglobin: structural probes of nitric oxide bound to the H93G cavity mutant	Biochemistry

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	97.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.92411
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	189.92411
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9