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

C₁₄H₁₀F₃NO₃SCAS 56191-23-2329.29 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitro Sulfide

Properties

Molecular formula: C₁₄H₁₀F₃NO₃S
Molar mass: 329.29 g/mol
Exact mass: 329.0333 Da
logP: 5.13Crippen estimate
Polar surface area: 52.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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