CAS 13731-82-3 | 1,4-Benzenedicarboxylic acid, 2,5-dibromo- | CAS Number 13731-82-3

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13731-82-3 | 1,4-Benzenedicarboxylic acid, 2,5-dibromo-

CAS No: 13731-82-3 Catalog No: AG00133K MDL No:MFCD00204593

Product Description

Catalog Number:

AG00133K

Chemical Name:

1,4-Benzenedicarboxylic acid, 2,5-dibromo-

CAS Number:

13731-82-3

Molecular Formula:

C8H4Br2O4

Molecular Weight:

323.9230

MDL Number:

MFCD00204593

IUPAC Name:

2,5-dibromoterephthalic acid

InChI:

InChI=1S/C8H4Br2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)

InChI Key:

VUTICWRXMKBOSF-UHFFFAOYSA-N

SMILES:

OC(=O)c1cc(Br)c(cc1Br)C(=O)O

EC Number:

237-300-8

NSC Number:

115430

Properties

Complexity:

230

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

323.846g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

323.924g/mol

Monoisotopic Mass:

321.848g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
2,5-Dibromo-terephthalic acid dihydrate.	Acta crystallographica. Section E, Structure reports online 20080901
Ladder-type pentaphenylenes and their polymers: efficient blue-light emitters and electron-accepting materials via a common intermediate.	Journal of the American Chemical Society 20040609