1-Trifluoromethyl-1,2-benziodoxol-3(1H)-one

C8H4F3IO2CAS 887144-94-7316.02 g/mol

Open in Covalent MOL file
OOIFFF
Alkyl halideAryl halide

Properties

Molecular formula
C8H4F3IO2
Molar mass
316.02 g/mol
Exact mass
315.9208 Da
logP
2.97Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 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
887144-94-7
SMILES
C1=CC=C2C(=C1)C(=O)OI2C(F)(F)F
InChIKey
XHEOXSQMBWJOKP-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3IO2/c9-8(10,11)12-6-4-2-1-3-5(6)7(13)14-12/h1-4H

Weigh it out

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

Work with 1-Trifluoromethyl-1,2-benziodoxol-3(1H)-one

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 2-(trifluoromethyl)benzoate344-96-741 % similar Bis(2,2,2-trifluoroethyl) phthalate62240-27-141 % similar Phthalic anhydride85-44-939 % similar Ethyl o-(trifluoromethyl)benzoate577-62-839 % similar Methyl 2-fluorobenzoate394-35-438 % similar (Bis(trifluoroacetoxy)iodo)benzene2712-78-937 % similar Methyl 2-(trifluoromethoxy)benzoate148437-99-436 % similar Dimethyl phthalate131-11-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Iodo-4-trifluoromethyl-benzoic acid54507-44-7 2-Iodo-5-(trifluoromethyl)benzoic acid702641-04-1

Elsewhere

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