2,5-Dichlorobenzoic acid
Properties
- Molecular formula
- C7H4Cl2O2
- Molar mass
- 191.01 g/mol
- Exact mass
- 189.9588 Da
- Melting point
- 154.4 °C
- Boiling point
- 301 °C
- Water solubility
- < 1 g/L (18.9 °C)
- logP
- 2.69Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H315 Causes skin irritation92.9% of notifiers
- H319 Causes serious eye irritation92.9% of notifiers
- H335 May cause respiratory irritation91.1% of notifiers
Aggregated from 56 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
50-79-3SMILES
O=C(O)c1cc(Cl)ccc1ClInChIKey
QVTQYSFCFOGITD-UHFFFAOYSA-NInChI
InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
2 names
- Benzoic acid, 2,5-dichloro-
- NSC 41889
Work with 2,5-Dichlorobenzoic 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
4-Chlorophthalic acid89-20-375 % similar
5-Chlorosalicylic acid321-14-268 % similar
2-Chloro-5-hydroxybenzoic acid56961-30-968 % similar
2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-167 % similar
5-Chloro-2-iodobenzoic acid13421-00-666 % similar
2-Chloro-5-iodobenzoic acid19094-56-566 % similar
5-Bromo-2-chlorobenzoic acid21739-92-466 % similar
2-Bromo-5-chlorobenzoic acid21739-93-566 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.