Mucochloric acid

C₄H₂Cl₂O₃CAS 87-56-9168.96 g/mol

Open in Covalent MOL file

Aldehyde Alkene Carboxylic acid Vinyl halide

Properties

Molecular formula: C₄H₂Cl₂O₃
Molar mass: 168.96 g/mol
Exact mass: 167.9381 Da
Melting point: 127 °C
pKa: 4.2
Flash point: 100 °C (closed cup)
logP: 0.96Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction94.7% of notifiers
H318 Causes serious eye damage71.3% of notifiers
H341 Suspected of causing genetic defects72.7% of notifiers
H412 Harmful to aquatic life with long lasting effects69.3% of notifiers

Aggregated from 150 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

87-56-9

SMILES

O=C/C(Cl)=C(/Cl)C(=O)O

InChIKey

LUMLZKVIXLWTCI-IHWYPQMZSA-N

InChI

InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 9.55 (s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 193.0, 172.2, 138.4, 133.2.

[M + H]+

[M + H]+ Calcd for C4H3Cl2O3 168.9454

[M + Na]+

[M + Na]+ Calcd for C4H2Cl2NaO3 190.9273

[M − H]−

[M − H]− Calcd for C4HCl2O3 166.9308

Elemental analysis

Anal. Calcd for C4H2Cl2O3: C, 28.44; H, 1.19.

Weigh it out

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

Names and synonyms

7 names

2-Butenoic acid, 2,3-dichloro-4-oxo-, (2Z)-
Malealdehydic acid, dichloro-
2-Butenoic acid, 2,3-dichloro-4-oxo-, (Z)-
(2Z)-2,3-Dichloro-4-oxo-2-butenoic acid
α,β-Dichloro-β-formylacrylic acid
Dichloromalealdehydic acid
2,3-Dichloromaleic aldehyde acid

Work with Mucochloric 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

Mucobromic acid488-11-942 % similar Oxalic acid144-62-735 % similar 2-Chloro-2-propenoic acid598-79-834 % similar Glyoxylic acid298-12-433 % similar Chloranilic acid87-88-731 % similar Ammonium oxalate1113-38-831 % similar Ethanedioic acid hydrate (1:2)6153-56-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook