4-Bromophthalic acid

C8H5BrO4CAS 6968-28-1245.03 g/mol

Open in Covalent MOL file
OHOBrOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H5BrO4
Molar mass
245.03 g/mol
Exact mass
243.9371 Da
Melting point
170.5 °C
logP
1.85Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6968-28-1
SMILES
O=C(O)c1ccc(Br)cc1C(=O)O
InChIKey
AZXKGUVDIORSED-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)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
  • 1,2-Benzenedicarboxylic acid, 4-bromo-
  • Phthalic acid, 4-bromo-
  • 4-Bromo-1,2-benzenedicarboxylic acid
  • NSC 20682
  • 4-Bromobenzene-1,2-dioic acid

Work with 4-Bromophthalic 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 acid610-71-972 % similar 2,4-Dibromobenzoic acid611-00-772 % similar 4-Bromo-2-hydroxybenzoic acid1666-28-070 % similar 2-Amino-4-bromobenzoic acid20776-50-570 % similar 5-Bromosalicylic acid89-55-470 % similar 4-Bromo-2-fluorobenzoic acid112704-79-768 % similar 4-Bromo-2-iodobenzoic acid1133123-02-068 % similar 5-Bromo-2-fluorobenzoic acid146328-85-068 % 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-Bromo-1,3-benzenedicarboxylic acid6939-93-1 5-Bromobenzo(1,3)dioxole-4-carboxylic acid72744-56-0

Elsewhere

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