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161796-10-7 | 1,3-Benzenedicarboxylic acid, 5-bromo-, 1-methyl ester
CAS No: 161796-10-7 Catalog No: AG001VW1 MDL No:MFCD06797598
Product Description
Catalog Number:
AG001VW1
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-bromo-, 1-methyl ester
CAS Number:
161796-10-7
Molecular Formula:
C9H6BrO4-
Molecular Weight:
258.0455
MDL Number:
MFCD06797598
IUPAC Name:
3-bromo-5-methoxycarbonylbenzoic acid
InChI:
InChI=1S/C9H7BrO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
InChI Key:
QIXJVAGZPJKDGY-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Br)cc(c1)C(=O)[O-]
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.953g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.055g/mol
Monoisotopic Mass:
257.953g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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