(OC-6-21)-Pentafluoro(4-nitrophenyl)sulfur

C₆H₄F₅NO₂SCAS 2613-27-6249.16 g/mol

Open in Covalent MOL file

Nitro

Properties

Molecular formula: C₆H₄F₅NO₂S
Molar mass: 249.16 g/mol
Exact mass: 248.9883 Da
Melting point: 37–38 °C
Boiling point: 89.2 °C (at 3.8 Torr)
logP: 4.25Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled57.1% of notifiers
H331 Toxic if inhaled28.6% of notifiers
H335 May cause respiratory irritation28.6% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2613-27-6

SMILES

O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1

InChIKey

AGNCKMHGYZKMLN-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

9 names

Sulfur, pentafluoro(4-nitrophenyl)-, (OC-6-21)-
(p-Nitrophenyl)sulfur pentafluoride
Sulfur, pentafluoro(p-nitrophenyl)-
4-Nitrophenylsulfur pentafluoride
4-Nitrobenzenesulfur pentafluoride
Pentafluoro(4-nitrophenyl)sulfur
4-Nitro(pentafluorosulfanyl)benzene
4-(Pentafluorosulfanyl)-1-nitrobenzene
1-Nitro-4-(pentafluorosulfanyl)benzene

Work with (OC-6-21)-Pentafluoro(4-nitrophenyl)sulfur

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

1,4-Dinitrobenzene100-25-463 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-156 % similar 4-Fluoronitrobenzene350-46-955 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-152 % similar 4-Nitrochlorobenzene100-00-550 % similar 4-Nitroaniline100-01-650 % similar 4-Nitrophenol100-02-750 % similar Bis(4-nitrophenyl) disulfide100-32-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Nitrophenylsulfur pentafluoride2613-26-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook