2'-Trifluoromethyl-biphenyl-3-carboxylic acid

C₁₄H₉F₃O₂CAS 168618-48-2266.22 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₄H₉F₃O₂
Molar mass: 266.22 g/mol
Exact mass: 266.0555 Da
logP: 4.07Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

168618-48-2

SMILES

C1=CC=C(C(=C1)C2=CC(=CC=C2)C(=O)O)C(F)(F)F

InChIKey

XBRHCGOUOTVEJW-UHFFFAOYSA-N

InChI

InChI=1S/C14H9F3O2/c15-14(16,17)12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(18)19/h1-8H,(H,18,19)

Weigh it out

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Work with 2'-Trifluoromethyl-biphenyl-3-carboxylic 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'-Fluorobiphenyl-3-carboxylic acid103978-23-063 % similar 2'-Chloro-biphenyl-3-carboxylic acid168619-03-263 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-758 % similar 3-(Trifluoromethyl)benzoic acid454-92-257 % similar 2′-Methoxy[1,1′-biphenyl]-3-carboxylic acid168618-47-156 % similar 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-755 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-554 % similar 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid168619-04-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3'-Trifluoromethylbiphenyl-3-carboxylic acid168619-05-4 3'-Trifluoromethylbiphenyl-4-carboxylic acid195457-70-6 4'-Trifluoromethylbiphenyl-4-carboxylic acid195457-71-7 2'-Trifluoromethylbiphenyl-4-carboxylic acid198205-79-7 4'-Trifluoromethyl-biphenyl-3-carboxylic acid199528-28-4 3-[3-(Trifluoromethyl)phenoxy]benzaldehyde78725-46-9 4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid84392-17-6 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione893-33-4

Elsewhere

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