Methyl pentafluorobenzoate

C₈H₃F₅O₂CAS 36629-42-2226.10 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₈H₃F₅O₂
Molar mass: 226.10 g/mol
Exact mass: 226.0053 Da
logP: 2.17Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 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

36629-42-2

SMILES

COC(=O)C1=C(C(=C(C(=C1F)F)F)F)F

InChIKey

UXJRQNXHCZKHRJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3

Weigh it out

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

Work with Methyl pentafluorobenzoate

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

Tetrafluorophthalic anhydride652-12-056 % similar Ethyl 2,3,4,5,6-pentafluorobenzoate4522-93-455 % similar Methyl 2,6-difluorobenzoate13671-00-653 % similar Methyl 2,3,4,5-tetrafluorobenzoate5292-42-253 % similar Dimethyl tetrachloroterephthalate1861-32-152 % similar Methyl 4-bromo-2,6-difluorobenzoate773134-11-548 % similar Methyl 3-amino-2-fluorobenzoate1195768-18-346 % similar Methyl 3-bromo-2-fluorobenzoate206551-41-946 % similar

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

Same formula

Pentafluorophenyl acetate19220-93-0 2,3,4,5,6-Pentafluorobenzeneacetic acid653-21-4

Elsewhere

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