Ethyl difluoroacetate

C₄H₆F₂O₂CAS 454-31-9124.09 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₄H₆F₂O₂
Molar mass: 124.09 g/mol
Exact mass: 124.0336 Da
Density: 1.244 g/mL (at 20 °C)
Boiling point: 100 °C
logP: 0.81Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H225 Highly Flammable liquid and vapor71.3% of notifiers
H226 Flammable liquid and vapor28.7% of notifiers
H314 Causes severe skin burns and eye damage98% of notifiers
H318 Causes serious eye damage70.8% of notifiers
H411 Toxic to aquatic life with long lasting effects71.3% of notifiers

Aggregated from 202 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P391, P403+P235, P405, P501

Identifiers

CAS number

454-31-9

SMILES

CCOC(=O)C(F)F

InChIKey

GZKHDVAKKLTJPO-UHFFFAOYSA-N

InChI

InChI=1S/C4H6F2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3

Weigh it out

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

Names and synonyms

6 names

Acetic acid, 2,2-difluoro-, ethyl ester
Acetic acid, difluoro-, ethyl ester
Difluoroacetic acid ethyl ester
Ethyl 2,2-difluoroacetate
2,2-Difluoroacetic acid ethyl ester
α,α-Difluoroacetic acid ethyl ester

Work with Ethyl difluoroacetate

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

Diethyl fluoromalonate685-88-168 % similar Ethyl 2-fluoropropionate127306-59-663 % similar Ethyl 2-fluoropropionate349-43-963 % similar Ethyl chlorofluoroacetate401-56-963 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-363 % similar Ethyl bromofluoroacetate401-55-861 % similar 1,2-Diethyl (1R,2R)-1,2-cyclopropanedicarboxylate3999-55-158 % similar Ethyl cyclopropanecarboxylate4606-07-958 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,2-Difluoroethylacetate1550-44-3 2,2-Difluorobutyric acid2366-62-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook