Chlorendic acid

C₉H₄Cl₆O₄CAS 115-28-6388.83 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Carboxylic acid Vinyl halide

Properties

Molecular formula: C₉H₄Cl₆O₄
Molar mass: 388.83 g/mol
Exact mass: 385.8241 Da
Density: 0.95 g/mL
Melting point: 209 °C
pKa: 3.1
Water solubility: 3.5 g/L
logP: 3.23Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation74.2% of notifiers
H318 Causes serious eye damage16.2% of notifiers
H319 Causes serious eye irritation82.7% of notifiers
H335 May cause respiratory irritation73.8% of notifiers
H350 May cause cancer74.2% of notifiers
H351 Suspected of causing cancer16.2% of notifiers

Aggregated from 260 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

115-28-6

SMILES

O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

InChIKey

DJKGDNKYTKCJKD-UHFFFAOYSA-N

InChI

InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)

Weigh it out

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

Names and synonyms

12 names

Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-
5-Norbornene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-
1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
1,4,5,6,7,7-Hexachlorodicyclo-(2.2.1)-5-heptene-2,3-dicarboxylic acid
Hexachloroendomethylenetetrahydrophthalic acid
HET acid
1,4,5,6,7,7-Hexachlorobicyclo-(2,2,1)hept-5-en-2,3-dicarboxylic acid
2H,3H-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid
NSC 22231
NSC 41876
1,2,3,4,7,7-Hexachlorobicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid

Work with Chlorendic 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

Chlorendic anhydride115-27-556 % similar Dechlorane plus13560-89-945 % similar Isobenzan297-78-940 % similar Aldrin309-00-239 % similar Endosulfan115-29-738 % similar Dieldrin60-57-137 % similar Endrin72-20-837 % similar (1R,3S)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid55701-03-636 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia