2-Nitrophenyl phenyl sulfide

C₁₂H₉NO₂SCAS 4171-83-9231.27 g/mol

Open in Covalent MOL file

Nitro Sulfide

Properties

Molecular formula: C₁₂H₉NO₂S
Molar mass: 231.27 g/mol
Exact mass: 231.0354 Da
Melting point: 82 °C
logP: 3.75Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed13.3% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation91.1% of notifiers
H335 May cause respiratory irritation91.1% of notifiers

Aggregated from 45 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4171-83-9

SMILES

O=[N+]([O-])c1ccccc1Sc1ccccc1

InChIKey

ZPWNCSAEXUDWTN-UHFFFAOYSA-N

InChI

InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H

Weigh it out

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

Names and synonyms

10 names

Benzene, 1-nitro-2-(phenylthio)-
Sulfide, o-nitrophenyl phenyl
1-Nitro-2-(phenylthio)benzene
2-Nitrodiphenyl sulfide
o-Nitrophenyl phenyl sulfide
2-Nitrophenyl phenyl thioether
NSC 408025
NSC 633005
1-Nitro-2-phenylsulfanylbenzene
(2-Nitrophenyl)(phenyl)sulfane

Work with 2-Nitrophenyl phenyl sulfide

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-Chlorophenyl)thio]-2-nitrobenzene6764-10-974 % similar Bis(2-nitrophenyl) disulfide1155-00-667 % similar 2-Nitrobenzenesulfenyl chloride7669-54-761 % similar 1,2-Dinitrobenzene528-29-057 % similar 2-Nitrobiphenyl86-00-050 % similar 1-Bromo-2-nitrobenzene577-19-548 % similar 1-Fluoro-2-nitrobenzene1493-27-247 % similar 2,2′-Dinitrodibenzyl16968-19-747 % similar

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

Same formula

2-(Phenylthio)-3-pyridinecarboxylic acid35620-72-5 4-Nitrophenyl phenyl sulfide952-97-6

Elsewhere

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