2-(4-(Methylsulfonyl)phenyl)acetonitrile

HCID 2760950

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Basic information

CAS: 25025-07-4
Standard SMILES: CS(=O)(=O)c1ccc(CC#N)cc1
InChIKey: SFWFEBXQACRQMF-UHFFFAOYSA-N
Molecular formula: C9H9NO2S
Average molar mass: 195.24 g/mol
Monoisotopic mass: 195.0353997

Names & identifiers

Preferred name: 2-(4-(Methylsulfonyl)phenyl)acetonitrile
IUPAC: 2-(4-methylsulfonylphenyl)acetonitrile
English name: 4-(METHYLSULFONYL)PHENYLACETONITRILE
Molecular formula: C9H9NO2S
Molecular weight: 195.24

Names & synonyms

2-(4-(Methylsulfonyl)phenyl)acetonitrile2-[4-(Methylsulfonyl)phenyl]acetonitrileRefChem:456537674-303-725025-07-44-(Methylsulfonyl) phenylacetonitrile2-(4-methylsulfonylphenyl)acetonitrileBenzeneacetonitrile, 4-(methylsulfonyl)-2-(4-methanesulfonylphenyl)acetonitrile4-(methylsulphonyl)phenylacetonitrileMFCD00079775Benzeneacetonitrile,4-(methylsulfonyl)-

Show more names

4-(Methylsulphonyl)benzyl cyanide(4-methanesulfonyl-phenyl)-acetonitrileEtoricoxib impurity 15/4-(Methylsulphonyl)phenylacetonitrile4-(Methylsulphonyl)benzyl cyanide, 4-(Cyanomethyl)phenyl methyl sulphone

4-(Methylsulfonyl)benzeneacetonitrile4-(methylsulfonyl)phenylacetonitrileEtoricoxib Impurity 101SCHEMBL624611DTXSID50375432SFWFEBXQACRQMF-UHFFFAOYSA-NALBB-037879SBB091893

Database identifiers

CAS: 25025-07-4
PubChem CID: 2760950
DTXSID: DTXSID50375432
EC Number: 674-303-7

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 66.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 298

Physicochemical properties

Melting point: 124 °C · 124 °C
Boiling point: 405.3 · 405.3±37.0 °C(Predicted)
Density: 1.24 · 1.240±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
form: solid
color: Off-white
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 315 · H315-H319-H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07,GHS02
Hazard statements: H315-H319-H226
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235