2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid

C11H8F6O4CAS 35480-52-5318.17 g/mol

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Alkyl halideCarboxylic acidEther

Properties

Molecular formula
C11H8F6O4
Molar mass
318.17 g/mol
Exact mass
318.0327 Da
Melting point
120–122 °C
logP
3.27Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 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
35480-52-5
SMILES
O=C(O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey
YPGYLCZBZKRYQJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)

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Names and synonyms

1 names
  • Benzoic acid, 2,5-bis(2,2,2-trifluoroethoxy)-

Work with 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid

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

2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid hydrazide50778-75-162 % similar 2-Methoxy-5-(trifluoromethoxy)benzoic acid191604-88-351 % similar Flecainide54143-55-449 % similar 2,5-Dimethoxybenzoic acid2785-98-049 % similar 1,4-Bis(2,2,2-trifluoroethoxy)benzene66300-61-647 % similar Flecainide acetate54143-56-547 % similar 6-(2,2,2-Trifluoroethoxy)pyridine-3-carboxylic acid175204-90-746 % similar 5-Trifluoromethoxysalicylic acid129644-57-145 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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