2-Iodo-4-trifluoromethyl-benzoic acid

C8H4F3IO2CAS 54507-44-7316.02 g/mol

Open in Covalent MOL file
FFFIOOH
Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C8H4F3IO2
Molar mass
316.02 g/mol
Exact mass
315.9208 Da
logP
3.01Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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
54507-44-7
SMILES
C1=CC(=C(C=C1C(F)(F)F)I)C(=O)O
InChIKey
WCLYLTXCKMZNOH-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14)

Weigh it out

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

Names and synonyms

1 names
  • 2-Iodo-4-(trifluoromethyl)benzoic acid

Work with 2-Iodo-4-trifluoromethyl-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

4-(Trifluoromethyl)phthalic acid835-58-571 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-267 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-865 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-565 % similar 4-(Trifluoromethyl)anthranilic acid402-13-165 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-563 % similar 2-Chloro-4-trifluoromethylbenzoic acid23228-45-763 % similar 2-Bromo-4-(trifluoromethyl)benzoic acid328-89-263 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Iodo-5-(trifluoromethyl)benzoic acid702641-04-1 1-Trifluoromethyl-1,2-benziodoxol-3(1H)-one887144-94-7

Elsewhere

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