(Phenylsulfonyl)acetonitrile

C₈H₇NO₂SCAS 7605-28-9181.21 g/mol

Open in Covalent MOL file

Nitrile Sulfone

Properties

Molecular formula: C₈H₇NO₂S
Molar mass: 181.21 g/mol
Exact mass: 181.0197 Da
Melting point: 112.5–113 °C
logP: 0.98Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed89.1% of notifiers
H302 Harmful if swallowed10.9% of notifiers
H311 Toxic in contact with skin87% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H315 Causes skin irritation13% of notifiers
H319 Causes serious eye irritation13% of notifiers
H331 Toxic if inhaled87% of notifiers
H332 Harmful if inhaled10.9% of notifiers
H335 May cause respiratory irritation10.9% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

7605-28-9

SMILES

N#CCS(=O)(=O)c1ccccc1

InChIKey

ZFCFFNGBCVAUDE-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2

Weigh it out

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

Names and synonyms

9 names

Acetonitrile, 2-(phenylsulfonyl)-
Acetonitrile, (phenylsulfonyl)-
2-(Phenylsulfonyl)acetonitrile
Cyano(phenylsulfonyl)methane
(Benzenesulfonyl)acetonitrile
Cyanomethyl phenyl sulfone
NSC 51007
2-(Benzenesulfonyl)acetonitrile
Phenylsulphonylacetonitrile

Work with (Phenylsulfonyl)acetonitrile

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

2-(4-Bromobenzenesulfonyl)acetonitrile126891-45-067 % similar 4-Chlorophenylsulfonylacetonitrile1851-09-867 % similar (4-Fluorobenzenesulfonyl)acetonitrile32083-66-267 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-967 % similar Bis(phenylsulfonyl)methane3406-02-858 % similar 2-Pyridinesulfonylacetonitrile170449-34-055 % similar Thiophene-2-sulfonylacetonitrile175137-62-955 % similar Fluoromethyl phenyl sulfone20808-12-252 % similar

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

Same formula

4-Methylbenzenesulfonyl cyanide19158-51-1 4-(Methylsulfonyl)benzonitrile22821-76-7 6-Methoxy-2(3H)-benzothiazolone40925-65-3

Elsewhere

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