2,3,5,6-Tetrafluoro-4-methylbenzoic acid

C₈H₄F₄O₂CAS 652-32-4208.11 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₄F₄O₂
Molar mass: 208.11 g/mol
Exact mass: 208.0147 Da
logP: 2.25Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation98.6% of notifiers
H319 Causes serious eye irritation98.6% of notifiers
H335 May cause respiratory irritation97.1% of notifiers

Aggregated from 70 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

652-32-4

SMILES

CC1=C(C(=C(C(=C1F)F)C(=O)O)F)F

InChIKey

COOULIOYEXBFDT-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)

Weigh it out

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

Names and synonyms

1 names

p-Toluic acid, 2,3,5,6-tetrafluoro-

Work with 2,3,5,6-Tetrafluoro-4-methylbenzoic 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

2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-874 % similar Pentafluorobenzoic acid602-94-871 % similar Tetrafluoroisophthalic acid1551-39-968 % similar Tetrafluorophthalic acid652-03-964 % similar Tetrafluoro-4-hydroxybenzoic acid652-34-661 % similar 4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-459 % similar 2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid167887-95-858 % similar 2-Methyl-3,4,6-trifluoro benzoic acid119916-22-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-6 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-7 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-8 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-7 4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-8 3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-5 2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1 3-Fluoro-4-(trifluoromethoxy)benzaldehyde473917-15-6

Elsewhere

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