2,5-Dibromo-1,4-benzenedicarboxylic acid

C₈H₄Br₂O₄CAS 13731-82-3323.92 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₄Br₂O₄
Molar mass: 323.92 g/mol
Exact mass: 321.8476 Da
Melting point: 313 °C
logP: 2.61Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

13731-82-3

SMILES

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

InChIKey

VUTICWRXMKBOSF-UHFFFAOYSA-N

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)

Weigh it out

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

Names and synonyms

7 names

1,4-Benzenedicarboxylic acid, 2,5-dibromo-
Terephthalic acid, 2,5-dibromo-
2,5-Dibromoterephthalic acid
NSC 115430
2,5-Dibromo-4-carboxybenzoic acid
1,4-Dibromo-2,5-benzenedicarboxylic acid
2,5-Dibromotetrephthalic acid

Work with 2,5-Dibromo-1,4-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

Bromoterephthalic acid586-35-664 % similar 2,5-Dibromobenzoic acid610-71-964 % similar 2,4-Dibromobenzoic acid611-00-764 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-164 % similar 5-Bromo-2,4-dihydroxybenzoic acid7355-22-864 % similar 5-Bromo-2,4-difluorobenzoic acid28314-83-262 % similar 2-Bromobenzoic acid88-65-362 % similar 2-Bromo-4-fluorobenzoic acid1006-41-360 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook