CAS 22821-75-6 3-(Methylsulfonyl)benzonitrile (HCID 2761091)

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Basic information

CAS: 22821-75-6
Standard SMILES: CS(=O)(=O)c1cccc(C#N)c1
InChIKey: VWPJXEYDYJQMBC-UHFFFAOYSA-N
Molecular formula: C8H7NO2S
Average molar mass: 181.21 g/mol
Monoisotopic mass: 181.01974964

Names & identifiers

Preferred name: 3-(Methylsulfonyl)benzonitrile
IUPAC: 3-methylsulfonylbenzonitrile
English name: 4,6-DIMETHOXY-2-PIPERIDIN-4-YLPYRIMIDINE
Molecular formula: C8H7NO2S
Molecular weight: 181.21

Names & synonyms

3-(Methylsulfonyl)benzonitrile22821-75-6DTXSID10375539RefChem:275715DTXCID703265673-methylsulfonylbenzonitrile3-methanesulfonylbenzonitrileMFCD04037969C8H7NO2SBenzonitrile, 3-(methylsulfonyl)-3-(methylsulphonyl)benzonitrileBenzonitrile,3-(methylsulfonyl)-

Show more names

3-Cyanophenyl methyl sulphone3-(Methylsulphonyl)benzonitrile98%3-(Methylsulphonyl)benzonitrile 98%4,6-DIMETHOXY-2-PIPERIDIN-4-YLPYRIMIDINE4,6-Dimethoxy-2-(4-piperidinyl)pyrimidine

m-methylsulfonylbenzonitrileSCHEMBL4100633-(Methanesulfonyl)benzonitrileSCHEMBL8645286SCHEMBL9320579SCHEMBL30915555VWPJXEYDYJQMBC-UHFFFAOYSA-N3-(methylsulfonyl)benzenecarbonitrile

Database identifiers

CAS: 22821-75-6
PubChem CID: 2761091
DTXSID: DTXSID10375539

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 66.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 293

Physicochemical properties

Melting point: 48 · 48-51
Boiling point: 210 °C · 210 °C(Press: 4 Torr)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: crystalline powder
color: White
CAS DataBase Reference: 22821 · 22821-75-6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi,T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
HazardClass: IRRITANT
HS Code: 2926907090 · 2926907090

Safety & regulation

Safety data

hs_code: 2926907090
risk_code: 25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Suppliers45 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

2 records

New reaction record

HRID 219887As reactantuspto-grants-2012_06

HRID 867158As reactantuspto-grants-1978_07

Compound notes

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