1-Chloropinacolone
Properties
- Molecular formula
- C6H11ClO
- Molar mass
- 134.60 g/mol
- Exact mass
- 134.0498 Da
- Melting point
- 120 °C
- Boiling point
- 60.5 °C
- logP
- 1.84Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed91.1% of notifiers
- H311 Toxic in contact with skin97.8% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H330 Fatal if inhaled97.8% of notifiers
- H335 May cause respiratory irritation97.8% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
13547-70-1SMILES
CC(C)(C)C(=O)CClInChIKey
ULSAJQMHTGKPIY-UHFFFAOYSA-NInChI
InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- 2-Butanone, 1-chloro-3,3-dimethyl-
- 1-Chloro-3,3-dimethyl-2-butanone
- α-Chloropinacolone
- Chloromethyl tert-butyl ketone
- tert-Butyl chloromethyl ketone
- α-Chloropinacolin
- 3,3-Dimethyl-2-oxobutyl chloride
Work with 1-Chloropinacolone
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
2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-455 % similar
1,1,1,3-Tetrachloroacetone16995-35-055 % similar
1-Chloro-3,3,3-trifluoroacetone431-37-852 % similar
2-Chloro-1-(1-chlorocyclopropyl)ethanone120983-72-450 % similar
Bromopinacolone5469-26-148 % similar
1-Amino-3,3-dimethylbutan-2-one82962-91-248 % similar
2,2-Dimethyl-3-hexanone5405-79-846 % similar
1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-442 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.