4-(Trifluoromethyl)phthalic acid

C9H5F3O4CAS 835-58-5234.13 g/mol

Open in Covalent MOL file
FFFOOHOOH
Alkyl halideCarboxylic acid

Properties

Molecular formula
C9H5F3O4
Molar mass
234.13 g/mol
Exact mass
234.0140 Da
logP
2.10Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
835-58-5
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(=O)O)C(=O)O
InChIKey
VNLYHYHJIXGBFX-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)

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Names and synonyms

1 names
  • 4-Trifluoromethylphthalic acid

Work with 4-(Trifluoromethyl)phthalic 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

2,4-Bis(trifluoromethyl)benzoic acid32890-87-275 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-775 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-773 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-873 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-573 % similar 4-(Trifluoromethyl)anthranilic acid402-13-173 % similar 2-Hydroxy-5-trifluoromethyl benzoic acid79427-88-673 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-571 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook