CAS 23351-91-9 | 1,3-Benzenedicarboxylic acid, 5-bromo- | CAS Number 23351-91-9

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23351-91-9 | 1,3-Benzenedicarboxylic acid, 5-bromo-

CAS No: 23351-91-9 Catalog No: AG002MYL MDL No:MFCD00152019

Product Description

Catalog Number:

AG002MYL

Chemical Name:

1,3-Benzenedicarboxylic acid, 5-bromo-

CAS Number:

23351-91-9

Molecular Formula:

C8H5BrO4

Molecular Weight:

245.0269

MDL Number:

MFCD00152019

IUPAC Name:

5-bromobenzene-1,3-dicarboxylic acid

InChI:

InChI=1S/C8H5BrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChI Key:

JATKASGNRMGFSW-UHFFFAOYSA-N

SMILES:

Brc1cc(cc(c1)C(=O)O)C(=O)O

EC Number:

245-602-6

Properties

Complexity:

206

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

243.937g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

245.028g/mol

Monoisotopic Mass:

243.937g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.7

Literature

Title	Journal
μ-1,4-Bis(pyridin-4-ylmeth-yl)piperazine-κN:N'-bis-[aqua-bis-(3-bromo-5-carb-oxy-benzoato-κO)copper(II)].	Acta crystallographica. Section E, Structure reports online 20120201
Poly[aqua[μ(2)-1,2-bis-(imidazol-1-yl-methyl)benzene-κN:N](μ(2)-5-bromo-benzene-1,3-dicarboxyl-ato-κO,O:O)nickel(II)].	Acta crystallographica. Section E, Structure reports online 20090601
catena-Poly[[tripyridine-nickel(II)]-μ-5-bromo-isophthalato].	Acta crystallographica. Section E, Structure reports online 20080701