3-Fluoro-4-(methylsulfonyl)benzonitrile
Completing data — refresh the page later to see the latest
Basic information
- CAS
185946-05-8- Standard SMILES
CS(=O)(=O)c1ccc(C#N)cc1F- InChIKey
SQGBJSGRIDYZHC-UHFFFAOYSA-N- Molecular formula
- C8H6FNO2S
- Average molar mass
- 199.2 g/mol
- Monoisotopic mass
- 199.01032777
Names & identifiers
- Preferred name
- 3-Fluoro-4-(methylsulfonyl)benzonitrile
- IUPAC
- 3-fluoro-4-methylsulfonylbenzonitrile
- English name
- 3-Fluoro-4-(methylsulphonyl)benzonitrile
- Molecular formula
- C8H6FNO2S
- Molecular weight
- 199.2
Names & synonyms
185946-05-83-Fluoro-4-(methylsulfonyl)benzonitrile3-Fluoro-4-(methylsulphonyl)benzonitrile3-fluoro-4-methanesulfonylbenzonitrile3-fluoro-4-methylsulfonylbenzonitrileMFCD129228384-Cyano-2-fluorophenyl methyl sulphone3-Fluoro-4-(methanesulfonyl)benzonitrileSCHEMBL6112976SCHEMBL30915553DTXSID90672896KHA94605
Show more names
Benzonitrile, 3-fluoro-4-(methylsulfonyl)-
SBB0924423-fluoro-4-methylsulfonyl-benzonitrileAKOS022183277PS-6750DB-0655503-fluoro-4-(methylsulfonyl)benzenecarbonitrileEN300-85851G29428
Database identifiers
- CAS
185946-05-8- PubChem CID
- 45933705
- DTXSID
DTXSID90672896
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 66.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Boiling point
- 378.7 · 378.7±42.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- form
- crystalline solid
- color
- Pale lemon/gold
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 260 · P260-P280-P312
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P260-P280-P312
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…