CAS 38746-92-8 2-(4-(Methylthio)phenyl)acetonitrile (HCID 2760087)

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Basic information

CAS: 38746-92-8
Standard SMILES: CSc1ccc(CC#N)cc1
InChIKey: BBPATOFBGJZMJM-UHFFFAOYSA-N
Molecular formula: C9H9NS
Average molar mass: 163.24 g/mol
Monoisotopic mass: 163.04557029

Names & identifiers

Preferred name: 2-(4-(Methylthio)phenyl)acetonitrile
IUPAC: 2-(4-methylsulfanylphenyl)acetonitrile
English name: p-(Methylthio)phenylacetonitrile
Molecular formula: C9H9NS
Molecular weight: 163.24

Names & synonyms

2-(4-(methylthio)phenyl)acetonitrile2-[4-(methylthio)phenyl]acetonitrileRefChem:456538609-576-338746-92-84-(Methylthio)phenylacetonitrileP-(Methylthio)Phenylacetonitrile2-[4-(methylsulfanyl)phenyl]acetonitrile2-(4-methylsulfanylphenyl)acetonitrileBenzeneacetonitrile, 4-(methylthio)-MFCD01310834[4-(methylsulfanyl)phenyl]acetonitrile

Show more names

Etoricoxib Impurity 804-(Methylthio)phenylacetonitrile(38746-92-8)

4-(methylthio)benzyl cyanidep-methylthiophenylacetonitrileSCHEMBL3272193DTXSID10375019BBPATOFBGJZMJM-UHFFFAOYSA-N2-(4-methylthiophenyl)ethanenitrile4-(Methylthio)phenylacetonitrile,98%AKOS006345694

Database identifiers

CAS: 38746-92-8
PubChem CID: 2760087
DTXSID: DTXSID10375019
EC Number: 609-576-3
Nikkaji: J336.400C

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 49.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 42 · 42-43°C
Boiling point: 120.5 · 120.5-127.5 °C(Press: 1 Torr)
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey: BBPATOFBGJZMJM-UHFFFAOYSA-N
SMILES: C1(CC#N)=CC=C(SC)C=C1
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 411 · H411-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.