CAS 6609-54-7 2-(Methylthio)benzonitrile (HCID 138781)

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Basic information

CAS: 6609-54-7
Standard SMILES: CSc1ccccc1C#N
InChIKey: PXZSANDJGNKIIA-UHFFFAOYSA-N
Molecular formula: C8H7NS
Average molar mass: 149.21 g/mol
Monoisotopic mass: 149.02992022

Names & identifiers

Preferred name: 2-(Methylthio)benzonitrile
IUPAC: 2-methylsulfanylbenzonitrile
English name: 2-(METHYLTHIO)BENZONITRILE
Molecular formula: C8H7NS
Molecular weight: 149.21

Names & synonyms

2-(Methylthio)benzonitrile6609-54-72-(Methylmercapto)benzonitrileDTXSID50216290RefChem:84789DTXCID50138781PXZSANDJGNKIIA-UHFFFAOYSA-N2-methylsulfanylbenzonitrile2-(methylsulfanyl)benzonitrile2-methylsulfanyl-benzonitrileMFCD000155572-cyanophenyl methyl sulfide

Show more names

2-Cyanothioanisoleo-(Methylthio)benzonitrileBenzonitrile, 2-(Methylthio)-4-[2-(4-hydroxyphenyl)ethyl]phenol2-(METHYLTHIO)BENZONITRILE / 2-CYANOTHIOANISOLE2-Cyanothioanisole~2-(Methylmercapto)benzonitrile

2-methylthiobenzenecarbonitrile(methylthio)benzonitrileSCHEMBL514629SCHEMBL514630SCHEMBL6965981SCHEMBL10444729SCHEMBL17046415SCHEMBL27960343

Database identifiers

CAS: 6609-54-7
PubChem CID: 138781
DTXSID: DTXSID50216290
EC Number: 678-731-5
Nikkaji: J265.560H

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 49.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 37 · 37-39°C
Boiling point: 116 · 116-117°C 5mm
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
Flash point: 116 · 116-117°C/5mm
Water Solubility: Insoluble in water.
BRN: 2207135 · 2207135
CAS DataBase Reference: 6609 · 6609-54-7(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 36 · 36/37
RIDADR: 3439 · 3439
HazardClass: 6.1 · 6.1
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.