2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid

C9H6F3NO4SCAS 728-56-3281.21 g/mol

Open in Covalent MOL file
OHOSFFFN+OO−
Alkyl halideCarboxylic acidNitroSulfide

Properties

Molecular formula
C9H6F3NO4S
Molar mass
281.21 g/mol
Exact mass
280.9970 Da
Melting point
154–155 °C
logP
2.79Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Hazards

Danger
Corrosive (GHS05)

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

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
728-56-3
SMILES
O=C(O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey
UKWVKDJZWQVZEH-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)

Weigh it out

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

Names and synonyms

6 names
  • 2-[[2-Nitro-4-(trifluoromethyl)phenyl]thio]acetic acid
  • Acetic acid, 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-
  • Acetic acid, [(α,α,α-trifluoro-2-nitro-p-tolyl)thio]-
  • Acetic acid, [[2-nitro-4-(trifluoromethyl)phenyl]thio]-
  • (2-Nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid
  • 2-[[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl]acetic acid

Work with 2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)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-Nitro-4-trifluorobenzyl)acetic acid1735-91-765 % similar 2-Nitro-4-trifluoromethylbenzoic acid320-94-556 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-752 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-751 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-250 % similar 2-Nitro-4-(trifluoromethyl)benzyl chloride225656-59-749 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-549 % similar 4-Bromo-3-nitrobenzotrifluoride349-03-149 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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