tert-Butyl chloroacetate
Properties
- Molecular formula
- C6H11ClO2
- Molar mass
- 150.60 g/mol
- Exact mass
- 150.0448 Da
- Boiling point
- 150 °C
- logP
- 1.57Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H302+H312 Harmful if swallowed or in contact with skin13.1% of notifiers
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H314 Causes severe skin burns and eye damage48.8% of notifiers
- H315 Causes skin irritation51.2% of notifiers
- H317 May cause an allergic skin reaction28.6% of notifiers
- H319 Causes serious eye irritation51.2% of notifiers
- H331 Toxic if inhaled97.6% of notifiers
- H400 Very toxic to aquatic life34.5% of notifiers
- H410 Very toxic to aquatic life with long lasting effects34.5% of notifiers
Aggregated from 84 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P391, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
107-59-5SMILES
CC(C)(C)OC(=O)CClInChIKey
KUYMVWXKHQSIAS-UHFFFAOYSA-NInChI
InChI=1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Acetic acid, 2-chloro-, 1,1-dimethylethyl ester
- Acetic acid, chloro-, tert-butyl ester
- Acetic acid, chloro-, 1,1-dimethylethyl ester
- 1,1-Dimethylethyl chloroacetate
- Chloroacetic acid 1,1-dimethylethyl ester
- Chloroacetic acid tert-butyl ester
- NSC 87891
- tert-Butyl 2-chloroacetate
Work with tert-Butyl chloroacetate
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
1,3-Bis(1,1-dimethylethyl) propanedioate541-16-263 % similar
tert-Butyl propionate20487-40-558 % similar
tert-Butyl 2-hydroxyacetate50595-15-856 % similar
tert-Butyl bromoacetate5292-43-356 % similar
GLYCINE t-BUTYL ESTER6456-74-256 % similar
Di-tert-butyl iminodiacetate85916-13-856 % similar
Glycine tert-butyl ester hydrochloride27532-96-355 % similar
tert-Butyl acetoacetate1694-31-152 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds
Same formula
Methyl 5-chloropentanoate14273-86-0
Chloromethyl pivalate18797-19-8
Chloromethyl pivalate18997-19-8
(S)-2-Chloro-4-methyl-N-valeric acid28659-81-6
Ethyl 4-chlorobutyrate3153-36-4
6-Chlorohexanoic acid4224-62-8
4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane4362-40-7
(R)-(+)-4-Chloromethyl-2,2-dimethyl-1,3-dioxolane57044-24-3