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129689-09-4 | Propanedioic acid, 2-(2-bromo-6-carboxyphenyl)-, 1,3-dimethyl ester
CAS No: 129689-09-4 Catalog No: AG000TKQ MDL No:
Product Description
Catalog Number:
AG000TKQ
Chemical Name:
Propanedioic acid, 2-(2-bromo-6-carboxyphenyl)-, 1,3-dimethyl ester
CAS Number:
129689-09-4
Molecular Formula:
C12H11BrO6
Molecular Weight:
331.1161
IUPAC Name:
3-bromo-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)benzoic acid
InChI:
InChI=1S/C12H11BrO6/c1-18-11(16)9(12(17)19-2)8-6(10(14)15)4-3-5-7(8)13/h3-5,9H,1-2H3,(H,14,15)
InChI Key:
RHKJRNRCIDDWRJ-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1c(Br)cccc1C(=O)O)C(=O)OC
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.974g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.118g/mol
Monoisotopic Mass:
329.974g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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