Bis(chloromethyl) ketone
Properties
- Molecular formula
- C3H4Cl2O
- Molar mass
- 126.96 g/mol
- Exact mass
- 125.9639 Da
- Density
- 1.3826 g/mL (at 46 °C)
- Melting point
- 45 °C
- Boiling point
- 173.4 °C
- logP
- 1.03Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 2
Hazards
Danger
- H300 Fatal if swallowed100% of notifiers
- H310 Fatal in contact with skin90.2% of notifiers
- H314 Causes severe skin burns and eye damage98.8% of notifiers
- H318 Causes serious eye damage32.9% of notifiers
- H330 Fatal if inhaled100% of notifiers
- H341 Suspected of causing genetic defects65.9% of notifiers
- H400 Very toxic to aquatic life36.6% of notifiers
- H410 Very toxic to aquatic life with long lasting effects37.8% of notifiers
Aggregated from 82 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P320, P321, P330, P361+P364, P363, P391, P403+P233, P405, P501
Identifiers
CAS number
534-07-6SMILES
O=C(CCl)CClInChIKey
SUNMBRGCANLOEG-UHFFFAOYSA-NInChI
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- 2-Propanone, 1,3-dichloro-
- 1,3-Dichloro-2-propanone
- 1,3-Dichloroacetone
- α,γ-Dichloroacetone
- Sym-Dichloroacetone
- α,α′-Dichloroacetone
- NSC 8745
Reactions
Work with Bis(chloromethyl) ketone
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
Methyl 4-chloroacetoacetate32807-28-646 % similar
1-(Acetyloxy)-3-chloro-2-propanone40235-68-546 % similar
1-Chloro-3-phenylpropan-2-one937-38-246 % similar
1,5-Dichloro-3-pentanone3592-25-444 % similar
Chloroacetyl chloride79-04-944 % similar
Ethyl 4-chloroacetoacetate638-07-342 % similar
Chloroacetic anhydride541-88-842 % similar
Chloroacetone78-95-542 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds