chempirical

Ethyl-4,4-difluorocyclohexane carboxylate

C9H14F2O2CAS 178312-47-5192.21 g/mol

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Alkyl halideEster

Properties

Molecular formula
C9H14F2O2
Molar mass
192.21 g/mol
Exact mass
192.0962 Da
logP
2.38Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
178312-47-5
SMILES
CCOC(=O)C1CCC(F)(F)CC1
InChIKey
HZZDWLBBNSDYQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3

Weigh it out

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

Names and synonyms

3 names
  • Cyclohexanecarboxylic acid, 4,4-difluoro-, ethyl ester
  • Ethyl 4,4-difluorocyclohexanecarboxylate
  • 4,4-Difluorocyclohexanecarboxylic acid ethyl ester

Work with Ethyl-4,4-difluorocyclohexane carboxylate

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

Ethyl 3,3-difluorocyclobutane-1-carboxylate681128-38-169 % similar Ethyl cyclobutanecarboxylate14924-53-967 % similar Ethyl cyclopropanecarboxylate4606-07-966 % similar Ethyl cyclohexanecarboxylate3289-28-965 % similar Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate1489-97-063 % similar Ethyl isonipecotate1126-09-656 % similar Ethyl 4-oxocyclohexanecarboxylate17159-79-456 % similar trans-4-Aminocyclohexane carboxylic acid ethyl ester1678-68-854 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook