Chloroacetaldehyde
Properties
- Molecular formula
- C2H3ClO
- Molar mass
- 78.50 g/mol
- Exact mass
- 77.9872 Da
- Density
- 1.19 g/mL
- Melting point
- −16.3 °C
- Boiling point
- 85–86 °C
- Flash point
- 87.8 °C (closed cup)
- Water solubility
- miscible
- logP
- 0.42Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H311 Toxic in contact with skinAcute toxicity, dermal
- H314 Causes severe skin burns and eye damageSkin corrosion/irritation
- H330 Fatal if inhaledAcute toxicity, inhalation
- H351 Suspected of causing cancerCarcinogenicity
- H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
Harmonised EU classification (CLP Annex VI, index 605-025-00-6), via PubChem.
Precautionary statements
P203, P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P320, P321, P330, P361+P364, P363, P391, P403+P233, P405, P501
Identifiers
CAS number
107-20-0SMILES
O=CCClInChIKey
QSKPIOLLBIHNAC-UHFFFAOYSA-NInChI
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.50 (t, J = 1.4 Hz, 1H), 4.48 (d, J = 1.4 Hz, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 193.9, 54.1.[M + H]+
[M + H]+ Calcd for C2H4ClO 78.9945[M + Na]+
[M + Na]+ Calcd for C2H3ClNaO 100.9765[M − H]−
[M − H]− Calcd for C2H2ClO 76.9800Elemental analysis
Anal. Calcd for C2H3ClO: C, 30.60; H, 3.85.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Acetaldehyde, 2-chloro-
- Acetaldehyde, chloro-
- 2-Chloroacetaldehyde
- 2-Chloro-1-ethanal
- Monochloroacetaldehyde
- α-Chloroacetaldehyde
- 2-Chloroethanal
Work with Chloroacetaldehyde
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
1,4-Dichlorobut-2-ene110-57-640 % similar
cis-1,4-Dichloro-2-butene1476-11-540 % similar
Succinaldehyde638-37-940 % similar
1,4-Dichloro-2-butene764-41-040 % similar
Hexanedial1072-21-535 % similar
Glutaraldehyde111-30-835 % similar
Allyl chloride107-05-133 % similar
Propionaldehyde123-38-633 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.