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37746-78-4 molecular structure
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ethyl (2E)-4-bromobut-2-enoate

ChemBase ID: 122905
Molecular Formular: C6H9BrO2
Molecular Mass: 193.03846
Monoisotopic Mass: 191.97859153
SMILES and InChIs

SMILES:
C(=O)(/C=C/CBr)OCC
Canonical SMILES:
CCOC(=O)/C=C/CBr
InChI:
InChI=1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
InChIKey:
FHGRPBSDPBRTLS-ONEGZZNKSA-N

Cite this record

CBID:122905 http://www.chembase.cn/molecule-122905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-4-bromobut-2-enoate
ethyl 4-bromobut-2-enoate
IUPAC Traditional name
ethyl (2E)-4-bromobut-2-enoate
ethyl 4-bromobut-2-enoate
Synonyms
ethyl 4-bromobut-2-enoate
Ethyl 4-bromocrotonate
Ethyl trans-4-bromo-2-butenoate
4-Bromocrotonic acid ethyl ester
(E)-ethyl 4-bromobut-2-enoate
Ethyl trans-4-bromo-2-butenoate
Ethyl 4-bromocrotonate
4-溴丁烯酸乙酯
反式-4-溴-2-丁烯酸乙酯
4-溴巴豆酸乙酯
CAS Number
37746-78-4
MDL Number
MFCD00000247
Beilstein Number
1721388
PubChem SID
24850208
162217258
24894407
PubChem CID
5373944

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9149336  LogD (pH = 7.4) 1.9149336 
Log P 1.9149336  Molar Refractivity 40.2918 cm3
Polarizability 15.164297 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
94-95 °C/12 mmHg(lit.) expand Show data source
94-95°C/12mm expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
97°C(206°F) expand Show data source
Density
1.4 g/mL at 20 °C(lit.) expand Show data source
1.402 expand Show data source
1.402 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4930 expand Show data source
n20/D 1.49 expand Show data source
n20/D 1.493(lit.) expand Show data source
Hydrophobicity(logP)
1.858 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN1760 expand Show data source
MSDS Link
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
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~75% (GC) expand Show data source
75% expand Show data source
95% expand Show data source
95+% expand Show data source
tech. 80% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Linear Formula
BrCH2CH=CHCO2C2H5 expand Show data source
Empirical Formula (Hill Notation)
C6H9BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E13830 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reacts with sulfur-stabilized carbanions, e.g. from Benzyl phenyl sulfone, L04201, by conjugate addition with concomitant displacement of Br-, to give cyclopropane esters: Tetrahedron Lett., 4603 (1979):
  • • Reformatsky-type reactions can occur with or without allylic rearrangement: Liebigs Ann. Chem., 709, 29 (1967); Chem. Lett., 161 (1982); Synthesis, 305 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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