chempirical

4-Bromo-1,3-benzenedicarboxylic acid

C8H5BrO4CAS 6939-93-1245.03 g/mol

Open in Covalent MOL file
OHOBrOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H5BrO4
Molar mass
245.03 g/mol
Exact mass
243.9371 Da
Melting point
303–304 °C
logP
1.85Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
6939-93-1
SMILES
O=C(O)c1ccc(Br)c(C(=O)O)c1
InChIKey
MSQIEZXCNYUWHN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

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Names and synonyms

7 names
  • 1,3-Benzenedicarboxylic acid, 4-bromo-
  • Isophthalic acid, 4-bromo-
  • 4-Bromoisophthalic acid
  • 1,3-Dicarboxy-4-bromobenzene
  • NSC 38770
  • 1-Bromobenzene-2,4-dicarboxylic acid
  • 2-Bromobenzene-1,5-dicarboxylic acid

Work with 4-Bromo-1,3-benzenedicarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Dibromobenzoic acid610-71-968 % similar Trimellitic acid528-44-966 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-364 % similar 4-Bromo-3-fluorobenzoic acid153556-42-464 % similar 2-Bromo-5-chlorobenzoic acid21739-93-564 % similar 3-Amino-4-bromobenzoic acid2840-29-164 % similar 2-Bromo-5-fluorobenzoic acid394-28-564 % similar 4-Bromo-3-methylbenzoic acid7697-28-164 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Bromo-1,3-benzenedicarboxylic acid23351-91-9 Bromoterephthalic acid586-35-6 4-Bromophthalic acid6968-28-1

Elsewhere

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