chempirical

(2-Nitro-4-trifluorobenzyl)acetic acid

C9H6F3NO4CAS 1735-91-7249.15 g/mol

Open in Covalent MOL file
OHOFFFN+OO−
Alkyl halideCarboxylic acidNitro

Properties

Molecular formula
C9H6F3NO4
Molar mass
249.15 g/mol
Exact mass
249.0249 Da
Melting point
145–146.5 °C
logP
2.24Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
1735-91-7
SMILES
O=C(O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey
DUDZAZPWJFTDPV-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)

Weigh it out

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

Names and synonyms

5 names
  • 2-Nitro-4-(trifluoromethyl)benzeneacetic acid
  • Benzeneacetic acid, 2-nitro-4-(trifluoromethyl)-
  • Acetic acid, (α,α,α-trifluoro-2-nitro-p-tolyl)-
  • 2-Nitro-4-(trifluoromethyl)phenylacetic acid
  • 2-[2-Nitro-4-(trifluoromethyl)phenyl]acetic acid

Work with (2-Nitro-4-trifluorobenzyl)acetic 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-Dinitrophenylacetic acid643-43-666 % similar 2-[[2-Nitro-4-(trifluoromethyl)phenyl]thio]acetic acid728-56-365 % similar 2-Nitro-4-(trifluoromethyl)benzyl chloride225656-59-762 % similar 2,4-Bis(trifluoromethyl)phenylacetic acid177952-39-561 % similar 2-Nitro-4-trifluoromethylbenzoic acid320-94-560 % similar (2-Nitrophenyl)acetic acid3740-52-159 % similar 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile13544-06-458 % similar 2,5-Bis(trifluoromethyl)benzeneacetic acid302912-02-358 % similar

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

Same formula

Methyl 2-nitro-4-(trifluoromethyl)benzoate228418-45-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook