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1117-71-1 molecular structure
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methyl 4-bromobut-2-enoate

ChemBase ID: 75129
Molecular Formular: C5H7BrO2
Molecular Mass: 179.01188
Monoisotopic Mass: 177.96294146
SMILES and InChIs

SMILES:
O(C(=O)/C=C/CBr)C
Canonical SMILES:
COC(=O)/C=C/CBr
InChI:
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3
InChIKey:
RWIKCBHOVNDESJ-UHFFFAOYSA-N

Cite this record

CBID:75129 http://www.chembase.cn/molecule-75129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-bromobut-2-enoate
methyl (2E)-4-bromobut-2-enoate
IUPAC Traditional name
methyl 4-bromobut-2-enoate
methyl (2E)-4-bromobut-2-enoate
Synonyms
Methyl (2E)-4-bromobut-2-enoate
Methyl trans-4-bromocrotonate 97%
Methyl 4-bromocrotonate
Methyl trans-4-bromo-2-butenoate
Methyl 4-bromocrotonate
METHYL γ-BROMOCROTONATE
Methyl 4-bromocrotonate
4-Bromocrotonic acid methyl ester
(E)-methyl 4-bromobut-2-enoate
4-溴代巴豆酸甲酯
反式-4-溴-2-丁烯酸甲酯
4-溴代巴豆酸甲酯
4-溴巴豆酸甲酯
CAS Number
1117-71-1
6000-00-6
EC Number
214-251-0
MDL Number
MFCD00000246
Beilstein Number
1745755
PubChem SID
24850117
24896822
162040047
PubChem CID
5369175

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5581256  LogD (pH = 7.4) 1.5581256 
Log P 1.5581256  Molar Refractivity 35.5432 cm3
Polarizability 13.377459 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
70 °C/0.03 mmHg(lit.) expand Show data source
83-85 °C/13 mmHg(lit.) expand Show data source
83-85°C/13mm expand Show data source
83-85°C/13mm expand Show data source
Flash Point
197.6 °F expand Show data source
91°C(195°F) expand Show data source
92 °C expand Show data source
Density
1.498 g/mL at 20 °C(lit.) expand Show data source
1.522 expand Show data source
1.522 g/mL at 25 °C(lit.) expand Show data source
1.524 expand Show data source
Refractive Index
1.5010 expand Show data source
n20/D 1.501 expand Show data source
n20/D 1.501(lit.) expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source
RTECS
GQ3120000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN1760 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
37/38-41 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (GC) expand Show data source
85% expand Show data source
95% expand Show data source
95+% expand Show data source
96% expand Show data source
tech. 85% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~3% methyl cis-4-bromo-2-butenoate expand Show data source
<15% 2(5H)-furanone expand Show data source
Contains
silver wool as stabilizer expand Show data source
Linear Formula
BrCH2CH=CHCO2CH3 expand Show data source
BrCH2CH=CHCOOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221260 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M32100 external link
Packaging
5, 25, 100 g in glass bottle
Sigma Aldrich - 16505 external link
Packaging
5, 25 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Undergoes a vinylogous Reformatsky reaction with carbonyl compounds, to give δ-hydroxy-ɑ?-unsaturated esters: Liebigs Ann. Chem., 709, 29 (1967). Use of a Zn-Ag couple allows Reformatsky coupling to be carried out with or without allylic rearrangement depending on whether ether or THF is used as the solvent: Synth. Commun., 19, 2355 (1989). For a review of the Reformatsky synthesis, see: Synthesis, 571 (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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