Basic information
- CAS
7605-28-9- Standard SMILES
N#CCS(=O)(=O)c1ccccc1- InChIKey
ZFCFFNGBCVAUDE-UHFFFAOYSA-N- Molecular formula
- C8H7NO2S
- Average molar mass
- 181.21 g/mol
- Monoisotopic mass
- 181.01974946
Names & identifiers
- Preferred name
- Phenylsulphonylacetonitrile
- IUPAC
- 2-(benzenesulfonyl)acetonitrile
- English name
- (Phenylsulfonyl)acetonitrile
- Molecular formula
- C8H7NO2S
- Molecular weight
- 181.21
Names & synonyms
PhenylsulphonylacetonitrileAcetonitrile, (phenylsulfonyl)-EINECS 231-515-0AI3-16855DTXSID40226949NSC 51007RefChem:861832DTXCID20149440231-515-07605-28-9(Phenylsulfonyl)acetonitrileBenzenesulfonylacetonitrile
Show more names
AURORA KA-6231AKOS BBS-00002852CYANOMETHYLSULFONYLBENZENECyanomethyl phenyl sulphoneCyanomethyl (phenyl) sulfone(PHENYLSULPHONYL)ACETONITRILE
PHENYLSULFONYLACETONITRILE2-(benzenesulfonyl)acetonitrile2-(Phenylsulfonyl)acetonitrileMFCD00007550benzenesulphonylacetonitrileBenzenesulfonyl-acetonitrilebenzenesulphonyl acetonitrile2-(phenylsulfonyl)ethanenitrile
Database identifiers
- CAS
7605-28-9- PubChem CID
- 82077
- DTXSID
DTXSID40226949- ChEMBL
CHEMBL1901222- EC Number
- 231-515-0
- Nikkaji
- J149.768E
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 66.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 274
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 112 · 112-114 °C(lit.)
- Boiling point
- 398.5 · 398.5±34.0 °C(Predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.565 · 1.5650 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 640716 · 640716
- InChI
- InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2
- InChIKey
- ZFCFFNGBCVAUDE-UHFFFAOYSA-N
- SMILES
- C(#N)CS(C1=CC=CC=C1)(=O)=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (89.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- 3276
- hs_code
- 2930909899
- risk_code
- 23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS06
- hazard_code
- T,Xi
- hazard_note
- Irritant
- safety_code
- 36/37/39-45-36-26
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301+H311+H331
Chemistry & industry
Applications
Uses(Phenylsulfonyl)acetonitrile was used in the synthesis of pyridines, chromenes and thiophene derivatives based on sulfones.
General DescriptionCondensation reaction of (phenylsulfonyl)acetonitrile with benzaldehyde in water in heterogeneous phase in the presence and absence of anionic and cationic surfactants has been studied. Dehydrative alkylation of alcohols with (phenylsulfonyl)acetonitrile under modified Mitsunobu conditions has been investigated.
Upstream & downstream products
Downstream products
Suppliers84 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
Related reactions
28 records
Compound notes
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