2-Iodo-4-trifluoromethyl-benzoic acid

C₈H₄F₃IO₂CAS 54507-44-7316.02 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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 2-Amino-4-(trifluoromethyl)benzoic 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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