chempirical

Bromoterephthalic acid

C8H5BrO4CAS 586-35-6245.03 g/mol

Open in Covalent MOL file
OHOOOHBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H5BrO4
Molar mass
245.03 g/mol
Exact mass
243.9371 Da
Melting point
299 °C
logP
1.85Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
586-35-6
SMILES
O=C(O)c1ccc(C(=O)O)c(Br)c1
InChIKey
QPBGNSFASPVGTP-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(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

5 names
  • 1,4-Benzenedicarboxylic acid, 2-bromo-
  • Terephthalic acid, bromo-
  • 2-Bromo-1,4-benzenedicarboxylic acid
  • 2-Bromoterephthalic acid
  • NSC 3985

Work with Bromoterephthalic 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

2,4-Dibromobenzoic acid611-00-768 % similar 3-Bromo-4-hydroxybenzoic acid14348-41-566 % similar Trimellitic acid528-44-966 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-364 % similar 4-Amino-3-bromobenzoic acid6311-37-164 % similar 2-Bromo-4-methylbenzoic acid7697-27-064 % similar 2-Bromobenzoic acid88-65-360 % similar 2-Aminoterephthalic acid10312-55-759 % similar

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

Same formula

5-Bromo-1,3-benzenedicarboxylic acid23351-91-9 4-Bromo-1,3-benzenedicarboxylic acid6939-93-1 4-Bromophthalic acid6968-28-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook