3-Nitrophenylsulfur pentafluoride

C₆H₄F₅NO₂SCAS 2613-26-5249.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₄F₅NO₂S
Molar mass: 249.16 g/mol
Exact mass: 248.9883 Da
Melting point: 0 °C
Boiling point: 85.5 °C (at 2.6 Torr)
logP: 4.25Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed92.9% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H332 Harmful if inhaled92.9% of notifiers
H335 May cause respiratory irritation95.2% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P403+P233, P405, P501

Identifiers

CAS number

2613-26-5

SMILES

O=[N+]([O-])c1cccc(S(F)(F)(F)(F)F)c1

InChIKey

FSTNQYCPXJMFMT-UHFFFAOYSA-N

InChI

InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H

Weigh it out

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Names and synonyms

8 names

(Oc-6-21)-pentafluoro(3-nitrophenyl)sulfur
Sulfur, pentafluoro(3-nitrophenyl)-, (OC-6-21)-
Sulfur, pentafluoro(m-nitrophenyl)-
(m-Nitrophenyl)sulfur pentafluoride
(3-Nitrophenyl)sulfur pentafluoride
3-(Pentafluorosulfanyl)nitrobenzene
1-Nitro-3-(pentafluorosulfanyl)benzene
3-(Pentafluorosulfanyl)-1-nitrobenzene

Work with 3-Nitrophenylsulfur pentafluoride

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

1,3-Dinitrobenzene99-65-068 % similar 1-Fluoro-3-nitrobenzene402-67-558 % similar 3-Nitrochlorobenzene121-73-353 % similar 3,3′-Dinitrobenzophenone21222-05-953 % similar 3-Nitrobiphenyl2113-58-851 % similar Bis(3-nitrophenyl) disulfide537-91-751 % similar 3-Nitrophenol554-84-751 % similar 1-Bromo-3-nitrobenzene585-79-551 % similar

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

Same formula

(OC-6-21)-Pentafluoro(4-nitrophenyl)sulfur2613-27-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook