chempirical

5-Bromo-1,3-benzenedicarboxylic acid

C8H5BrO4CAS 23351-91-9245.03 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
275–277 °C
logP
1.85Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
23351-91-9
SMILES
O=C(O)c1cc(Br)cc(C(=O)O)c1
InChIKey
JATKASGNRMGFSW-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 1,3-Benzenedicarboxylic acid, 5-bromo-
  • Isophthalic acid, 5-bromo-
  • 5-Bromoisophthalic acid
  • 5-Bromo-1,3-benzenedicarboxyic acid

Work with 5-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

3,5-Dibromobenzoic acid618-58-690 % similar Trimesic acid554-95-075 % similar 3-Bromo-5-iodobenzoic acid188815-32-970 % similar 3-Bromo-5-chlorobenzoic acid42860-02-670 % similar 4-Bromobenzoic acid586-76-564 % similar 3-Bromobenzoic acid585-76-263 % similar 5-Bromonicotinic acid20826-04-461 % similar 5-Hydroxyisophthalic acid618-83-760 % similar

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

Same formula

Bromoterephthalic acid586-35-6 4-Bromo-1,3-benzenedicarboxylic acid6939-93-1 4-Bromophthalic acid6968-28-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook