1,1-Dichloroacetone
Properties
- Molecular formula
- C3H4Cl2O
- Molar mass
- 126.96 g/mol
- Exact mass
- 125.9639 Da
- Density
- 1.2985 g/mL (at 20 °C)
- Boiling point
- 120 °C
- logP
- 1.38Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H226 Flammable liquid and vapor97.4% of notifiers
- H301 Toxic if swallowed61.8% of notifiers
- H302 Harmful if swallowed32.9% of notifiers
- H314 Causes severe skin burns and eye damage36.8% of notifiers
- H318 Causes serious eye damage36.8% of notifiers
- H319 Causes serious eye irritation10.5% of notifiers
- H400 Very toxic to aquatic life34.2% of notifiers
- H410 Very toxic to aquatic life with long lasting effects34.2% of notifiers
Aggregated from 76 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P363, P370+P378, P391, P403+P235, P405, P501
Identifiers
CAS number
513-88-2SMILES
CC(=O)C(Cl)ClInChIKey
CSVFWMMPUJDVKH-UHFFFAOYSA-NInChI
InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- 2-Propanone, 1,1-dichloro-
- 1,1-Dichloro-2-propanone
- α,α-Dichloroacetone
- Dichloromethyl methyl ketone
- 1,1-Dichloropropanone
- NSC 42725
Work with 1,1-Dichloroacetone
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-Chloro-2,4-pentanedione1694-29-758 % similar
3-Chloro-2-butanone4091-39-852 % similar
Methyl isopropyl ketone563-80-445 % similar
3-Methyl-2,4-pentanedione815-57-645 % similar
1,1-Difluoro-2-propanone431-05-043 % similar
Cyclopropyl methyl ketone765-43-543 % similar
1,1,3,3-Tetrachloropropanone632-21-342 % similar
Methyl 2-chloroacetoacetate4755-81-141 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds