chempirical

4-[4-(Methylthio)phenoxy]-3-nitrobenzotrifluoride

C14H10F3NO3SCAS 56191-23-2329.29 g/mol

Open in Covalent MOL file
SOFFFN+OO−
Alkyl halideEtherNitroSulfide

Properties

Molecular formula
C14H10F3NO3S
Molar mass
329.29 g/mol
Exact mass
329.0333 Da
logP
5.13Crippen estimate
Polar surface area
52.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
56191-23-2
SMILES
CSC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChIKey
MOLUCNREGWWLAW-UHFFFAOYSA-N
InChI
InChI=1S/C14H10F3NO3S/c1-22-11-5-3-10(4-6-11)21-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3

Weigh it out

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

Work with 4-[4-(Methylthio)phenoxy]-3-nitrobenzotrifluoride

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

4-(4-Methoxyphenoxy)-3-nitrobenzotrifluoride1996-69-673 % similar 1-(4-Chloro-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene1799-97-962 % similar 2-Nitro-4-trifluoromethylanisole394-25-260 % similar 2-Bromophenyl 2-nitro-4-(trifluoromethyl)phenyl ether2069-14-958 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-750 % similar Oxyfluorfen42874-03-350 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-249 % similar 3-Fluoro-4-nitrobenzotrifluoride402-12-049 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook