Methyl trans-4-bromo-2-butenoate - CAS 6000-00-6

Catalog:	BB030573
Product Name:	Methyl trans-4-bromo-2-butenoate
CAS:	6000-00-6
Synonyms:	0

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Computed Properties

IUPAC Name:	methyl (E)-4-bromobut-2-enoate
Description:	Methyl trans-4-bromo-2-butenoate (CAS# 6000-00-6) is used as a reagent in the synthesis of several organic compounds including that of dimethoxy ketals and ketones via electrochemical oxidative decarboxylation of malonic acids.
Molecular Weight:	179.01
Molecular Formula:	0
Canonical SMILES:	0
InChI:	0
InChI Key:	0
Boiling Point:	83-85 ℃ / 13 mmHg (lit.)
Density:	1.522 g/mL at 25℃(lit.)
Appearance:	Colorless liquid
LogP:	1.11050

Publication Number	Title	Priority Date
WO-2021207291-A1	Compounds and uses thereof	20200406
CN-113493414-A	Deuterated substituted butene amide and preparation method and application thereof	20200319
WO-2021175451-A1	Cosmetic or pharmaceutical use of avenanthramide l	20200306
US-2021225462-A1	Method Of Synthesizing Chemical Compounds	20200116
WO-2021114227-A1	Amine-containing transfection reagent, preparation method therefor, and transfection complex	20191213

PMID	Publication Date	Title	Journal
22804107	20120803	Ligand-free Suzuki coupling of arylboronic acids with methyl (E)-4-bromobut-2-enoate: synthesis of unconventional cores of HIV-1 protease inhibitors	Organic letters

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Carbonyl Compounds

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[17746-05-3]
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GHS Hazard Statement:	H314 (15.56%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	98.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	177.96294
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.96294
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1