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20688-29-3 | 2-Butenedioic acid, 2-bromo-, 1,4-dimethyl ester, (2E)-
CAS No: 20688-29-3 Catalog No: AG002IR2 MDL No:
Product Description
Catalog Number:
AG002IR2
Chemical Name:
2-Butenedioic acid, 2-bromo-, 1,4-dimethyl ester, (2E)-
CAS Number:
20688-29-3
Molecular Formula:
C6H7BrO4
Molecular Weight:
223.0214
IUPAC Name:
dimethyl (E)-2-bromobut-2-enedioate
InChI:
InChI=1S/C6H7BrO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3+
InChI Key:
YFHHDQFGPGNXRZ-ONEGZZNKSA-N
SMILES:
COC(=O)/C=C(\C(=O)OC)/Br
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
221.953g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.022g/mol
Monoisotopic Mass:
221.953g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Antifungal properties of 2-bromo-3-fluorosuccinic acid esters and related compounds. | Journal of medicinal chemistry 19770401 |
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