Methyl 3,5-bis(trifluoromethyl)benzoate

C₁₀H₆F₆O₂CAS 26107-80-2272.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₀H₆F₆O₂
Molar mass: 272.15 g/mol
Exact mass: 272.0272 Da
logP: 3.51Crippen 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 irritation100% of notifiers

Aggregated from 5 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

26107-80-2

SMILES

COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

InChIKey

LTYNBDAJUXZFHP-UHFFFAOYSA-N

InChI

InChI=1S/C10H6F6O2/c1-18-8(17)5-2-6(9(11,12)13)4-7(3-5)10(14,15)16/h2-4H,1H3

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 3,5-bis(trifluoromethyl)-, methyl ester
Methyl 3,5-bistrifluoromethylbenzoate
3,5-Bis(trifluoromethyl)benzoic acid methyl ester

Work with Methyl 3,5-bis(trifluoromethyl)benzoate

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

Methyl 3-bromo-5-(trifluoromethyl)benzoate187331-46-079 % similar Methyl 3-(trifluoromethyl)benzoate2557-13-371 % similar Methyl 4-(trifluoromethyl)benzoate2967-66-069 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-461 % similar 3,3',5,5'-Tetrakis(trifluoromethyl)benzophenone175136-66-055 % similar Methyl 3,5-difluorobenzoate216393-55-455 % similar 1-(3,5-Bis(trifluoromethyl)phenyl)ethan-1-one30071-93-355 % similar Methyl 3-bromo-4-(trifluoromethyl)benzoate455941-82-954 % similar

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

Same formula

2,4-Bis(trifluoromethyl)phenylacetic acid177952-39-5 2,5-Bis(trifluoromethyl)benzeneacetic acid302912-02-3 3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-3

Elsewhere

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