Adamantyl bromomethyl ketone

C12H17BrOCAS 5122-82-7257.17 g/mol

Open in Covalent MOL file
OBr
Alkyl halideKetone

Properties

Molecular formula
C12H17BrO
Molar mass
257.17 g/mol
Exact mass
256.0463 Da
Melting point
78–79 °C
logP
3.17Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
5122-82-7
SMILES
O=C(CBr)C12CC3CC(CC(C3)C1)C2
InChIKey
KWCDIRFSULAMOC-UHFFFAOYSA-N
InChI
InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2

Weigh it out

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

Names and synonyms

12 names
  • Ethanone, 2-bromo-1-tricyclo[3.3.1.13,7]dec-1-yl-
  • Ketone, 1-adamantyl bromomethyl
  • 2-Bromo-1-tricyclo[3.3.1.13,7]dec-1-ylethanone
  • 1-Adamantyl bromomethyl ketone
  • 1-(Bromoacetyl)adamantane
  • 1-(1-Adamantyl)-2-bromoethanone
  • 2-Bromo-(1-tricyclo[3.3.1.13,7]dec-1-yl)ethanone
  • 1-(Adamantan-1-yl)-2-bromoethanone
  • 1-(1-Adamantyl)-2-bromoethan-1-one
  • 1-Bromo-2-(1-adamantyl)ethan-2-one
  • 1-(Adamantan-1-yl)-2-bromoethan-1-one
  • Bromomethyl tricyclo[3.3.1.13,7]dec-1-yl ketone

Work with Adamantyl bromomethyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Acetyladamantane1660-04-445 % similar 1-Adamantanecarbonyl chloride2094-72-645 % similar 1-Adamantanecarboxylic acid828-51-345 % similar Bromopinacolone5469-26-144 % similar 3-Bromo-1,1,1-trifluoro-2-propanone431-35-643 % similar Adamantane-1-carboxylic acid methyl ester711-01-341 % similar 1-Bromo-3,3,4,4,4-pentafluorobutan-2-one92737-01-439 % similar Ethyl 1-adamantanecarboxylate2094-73-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-5-(4-methoxyphenyl)pentane14469-84-2 1-Bromo-4-(hexyloxy)benzene30752-19-3

Elsewhere

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