Ethyl 3,3-difluorocyclobutane-1-carboxylate

C₇H₁₀F₂O₂CAS 681128-38-1164.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₇H₁₀F₂O₂
Molar mass: 164.15 g/mol
Exact mass: 164.0649 Da
logP: 1.59Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

681128-38-1

SMILES

CCOC(=O)C1CC(C1)(F)F

InChIKey

YSXYNSJJESDMJF-UHFFFAOYSA-N

InChI

InChI=1S/C7H10F2O2/c1-2-11-6(10)5-3-7(8,9)4-5/h5H,2-4H2,1H3

Weigh it out

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

Names and synonyms

1 names

Cyclobutanecarboxylic acid, 3,3-difluoro-, ethyl ester (9ci)

Work with Ethyl 3,3-difluorocyclobutane-1-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-4,4-difluorocyclohexane carboxylate178312-47-569 % similar Methyl 3,3-difluorocyclobutanecarboxylate1234616-13-761 % similar Ethyl cyclobutanecarboxylate14924-53-960 % similar Ethyl cyclopropanecarboxylate4606-07-959 % similar Ethyl cyclohexanecarboxylate3289-28-958 % similar Ethyl 2-methyl-4,4,4-trifluorobutyrate136564-76-654 % similar Ethyl cyclopent-3-enecarboxylate21622-01-553 % similar Ethyl 3-oxo cyclobuatne carboxylate87121-89-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2,2-difluoropent-4-enoate110482-96-7 4,4-Difluorocyclohexanecarboxylic acid122665-97-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook