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127413-58-5 | 1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester
CAS No: 127413-58-5 Catalog No: AG000X1V MDL No:
Product Description
Catalog Number:
AG000X1V
Chemical Name:
1,2-Benzenedicarboxylicacid, 3-bromo-, 1,2-diethyl ester
CAS Number:
127413-58-5
Molecular Formula:
C12H13BrO4
Molecular Weight:
301.1332
IUPAC Name:
diethyl 3-bromobenzene-1,2-dicarboxylate
InChI:
InChI=1S/C12H13BrO4/c1-3-16-11(14)8-6-5-7-9(13)10(8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChI Key:
MNNWYBSNAIKTLH-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(Br)cccc1C(=O)OCC
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.136g/mol
Monoisotopic Mass:
300g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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