chempirical

Isophthaloyl chloride

C8H4Cl2O2CAS 99-63-8203.02 g/mol

Open in Covalent MOL file
OClOCl
Acyl halide

Properties

Molecular formula
C8H4Cl2O2
Molar mass
203.02 g/mol
Exact mass
201.9588 Da
Density
1.388 g/mL (at 17 °C)
Melting point
43–44 °C
Boiling point
276 °C
Flash point
180 °C
logP
2.44Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 269 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+P354+P338, P316, P317, P321, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number
99-63-8
SMILES
O=C(Cl)c1cccc(C(=O)Cl)c1
InChIKey
FDQSRULYDNDXQB-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H

Weigh it out

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

Names and synonyms

16 names · show all
  • 1,3-Benzenedicarbonyl dichloride
  • 1,3-Benzenedicarbonyl chloride
  • Isophthalic acid chloride
  • Isophthalic acid dichloride
  • Isophthaloyl dichloride
  • Isophthalyl chloride
  • Isophthalyl dichloride
  • m-Phthalic dichloride
  • m-Phthaloyl chloride
  • Isophthalic chloride
  • m-Benzenedicarbonyl chloride
  • Isothaloyl chloride
  • m-Phthaloyl dichloride
  • 1,3-Bis(chlorocarbonyl)benzene
  • 1,3-Di(chlorocarbonyl)benzene
  • NSC 41884

Work with Isophthaloyl chloride

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

3-Chlorobenzoyl chloride618-46-275 % similar 3-Fluorobenzoyl chloride1711-07-572 % similar 3-Bromobenzoyl chloride1711-09-772 % similar Trimesoyl chloride4422-95-170 % similar 3-Methylbenzoyl chloride1711-06-469 % similar 3-Iodobenzoyl chloride1711-10-069 % similar Benzoyl chloride98-88-468 % similar 3-(Chloromethyl)benzoyl chloride63024-77-164 % similar

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

Same formula

Terephthaloyl chloride100-20-9 Phthaloyl chloride88-95-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook