2-(Trifluoromethoxy)terephthalic acid

C₉H₅F₃O₅CAS 175278-21-4250.13 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₉H₅F₃O₅
Molar mass: 250.13 g/mol
Exact mass: 250.0089 Da
logP: 1.98Crippen estimate
Polar surface area: 83.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled100% 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

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175278-21-4

SMILES

C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)C(=O)O

InChIKey

VVTIYBRREAGBBA-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F3O5/c10-9(11,12)17-6-3-4(7(13)14)1-2-5(6)8(15)16/h1-3H,(H,13,14)(H,15,16)

Weigh it out

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

Work with 2-(Trifluoromethoxy)terephthalic 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

4-Amino-3-(trifluoromethoxy)benzoic acid175278-22-569 % similar 4-Chloro-3-(trifluoromethoxy)benzoic acid886500-50-169 % similar 3-Chloro-4-(trifluoromethoxy)benzoic acid158580-93-965 % similar 2-(Trifluoromethoxy)benzoic acid150436-84-365 % similar 2-(Trifluoromethoxy)benzoic acid1979-29-965 % similar 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-261 % similar 4-(Trifluoromethoxy)benzoic acid330-12-159 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-957 % similar

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

Elsewhere

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