Bromomethyl acetate - CAS 590-97-6

Catalog:	BB030269
Product Name:	Bromomethyl acetate
CAS:	590-97-6
Synonyms:	bromomethyl acetate

Technical Data

Safety and Hazards

Patents

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Computed Properties

IUPAC Name:	bromomethyl acetate
Description:	Has cytotoxicity and mutagenicity effects.
Molecular Weight:	152.97
Molecular Formula:	C3H5BrO2
Canonical SMILES:	CC(=O)OCBr
InChI:	InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3
InChI Key:	NHYXMAKLBXBVEO-UHFFFAOYSA-N
Boiling Point:	132.7 ℃ at 760 mmHg
Purity:	95 %
Density:	1.56 g/cm³
Appearance:	Clear colourless oil
Storage:	Hygroscopic, -20 ℃ Freezer, Under Inert Atmosphere
LogP:	0.90190

Publication Number	Title	Priority Date
WO-2020081836-A1	Prodrugs of alpha-ketoglutarate, alpha-ketobutyrate, alpha-ketoisovalerate, and alpha-ketoisohexanoate, and uses thereof	20181017
US-2020325113-A1	Prodrugs of alpha-ketoglutarate, alpha-ketobutyrate, alpha-ketoisovalerate, and alpha-ketoisohexanoate, and uses thereof	20181017
EP-3867223-A1	Prodrugs of alpha-ketoglutarate, alpha-ketobutyrate, alpha-ketoisovalerate, and alpha-ketoisohexanoate, and uses thereof	20181017
JP-2020050594-A	Caged compound and method for producing the same	20180925
WO-2018191474-A1	Levorphanol prodrugs and processes for making and using them	20170414

PMID	Publication Date	Title	Journal
16394550	20060101	Optically active cyclohexene derivative as a new antisepsis agent: an efficient synthesis of ethyl (6R)-6-[N-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate (TAK-242)	Chemical & pharmaceutical bulletin
15206895	20040601	O6-alkylguanine-DNA alkyltransferase has opposing effects in modulating the genotoxicity of dibromomethane and bromomethyl acetate	Chemical research in toxicology

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	52.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.94729
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	151.94729
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1