Bromopinacolone

C₆H₁₁BrOCAS 5469-26-1179.06 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₆H₁₁BrO
Molar mass: 179.06 g/mol
Exact mass: 177.9993 Da
Density: 1.33 g/mL (at 17 °C)
Boiling point: 184–188 °C
logP: 2.00Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation91.1% 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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5469-26-1

SMILES

CC(C)(C)C(=O)CBr

InChIKey

SAIRZMWXVJEBMO-UHFFFAOYSA-N

InChI

InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names

2-Butanone, 1-bromo-3,3-dimethyl-
1-Bromo-3,3-dimethyl-2-butanone
Bromomethyl tert-butyl ketone
tert-Butyl bromomethyl ketone
α-Bromopinacolone
1-Bromopinacolone
1-Bromopinacolin
Pivaloylmethyl bromide
3,3-Dimethyl-2-oxobutyl bromide
NSC 25307
1-Bromo-3,3′-dimethyl-2-butanone
2-Bromo-1-(tert-butyl)ethanone

Work with Bromopinacolone

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 3-Bromo-1,1,1-trifluoro-2-propanone431-35-652 % similar 1-Chloropinacolone13547-70-148 % similar 1-Amino-3,3-dimethylbutan-2-one82962-91-248 % similar 1-Bromo-3,3,4,4,4-pentafluorobutan-2-one92737-01-446 % similar 2,2-Dimethyl-3-hexanone5405-79-846 % similar Adamantyl bromomethyl ketone5122-82-744 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

6-Bromohexan-2-one10226-29-6 4-Bromomethyltetrahydropyran125552-89-8 2-(Bromomethyl)tetrahydro-2H-pyran34723-82-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook