1-Adamantanecarbonyl chloride

C11H15ClOCAS 2094-72-6198.69 g/mol

Open in Covalent MOL file
OCl
Acyl halide

Properties

Molecular formula
C11H15ClO
Molar mass
198.69 g/mol
Exact mass
198.0811 Da
Melting point
48.5–52 °C
Boiling point
140 °C (at 15 Torr)
logP
2.97Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
2094-72-6
SMILES
O=C(Cl)C12CC3CC(CC(C3)C1)C2
InChIKey
MIBQYWIOHFTKHD-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2

Weigh it out

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

Names and synonyms

9 names
  • Tricyclo[3.3.1.13,7]decane-1-carbonyl chloride
  • 1-Adamantanecarboxylic acid chloride
  • 1-Adamantylcarbonyl chloride
  • 1-Adamantoyl chloride
  • 1-Adamantylcarboxylic acid chloride
  • 1-Adamantanoyl chloride
  • NSC 179368
  • NSC 249324
  • 1-Chlorocarbonyladamantane

Work with 1-Adamantanecarbonyl chloride

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

1,3-Adamantanedicarbonyl chloride29713-15-375 % similar 1-Acetyladamantane1660-04-448 % similar 1-Adamantanecarboxylic acid828-51-348 % similar Adamantyl bromomethyl ketone5122-82-745 % similar Adamantane-1-carboxylic acid methyl ester711-01-343 % similar Ethyl 1-adamantanecarboxylate2094-73-741 % similar 2,2,3,3-Tetrafluorobutanedioyl dichloride356-15-040 % similar 1,3-Adamantanedicarboxylic acid39269-10-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook