2,2-Diphenylbutyronitrile
Basic information
- CAS
5558-68-9- Standard SMILES
CCC(C#N)(c1ccccc1)c1ccccc1- InChIKey
NQCFFHSZJWFYEU-UHFFFAOYSA-N- Molecular formula
- C16H15N
- Average molar mass
- 221.3 g/mol
- Monoisotopic mass
- 221.12044948
Names & identifiers
- Preferred name
- 2,2-Diphenylbutyronitrile
- IUPAC
- 2,2-diphenylbutanenitrile
- English name
- 2,2-diphenylbutyronitrile
- Molecular formula
- C16H15N
- Molecular weight
- 221.3
Names & synonyms
2,2-Diphenylbutyronitrile5558-68-9EINECS 226-926-7DTXSID60204128NSC 62705RefChem:441524DTXCID60126619226-926-72,2-diphenylbutanenitrileNSC62705SCHEMBL3979738SCHEMBL5857455
Show more names
2,2-Diphenyl-mutyronitrileα-Ethyl-α-phenylbenzeneacetonitrileBenzeneacetonitrile, α-ethyl-α-phenyl-Benzeneacetonitrile, a-ethyl-a-phenyl-
NSC-62705AKOS022506481NS00033345Benzeneacetonitrile, .alpha.-ethyl-.alpha.-phenyl-
Database identifiers
- CAS
5558-68-9- PubChem CID
- 79678
- DTXSID
DTXSID60204128- EC Number
- 226-926-7
- Nikkaji
- J225.018G
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Boiling point
- 201 °C · 201 °C(Press: 17 Torr)
- Density
- 1.04 · 1.040±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09,GHS05
- Signal word
- Danger
- Hazard statements
- 400 · H400-H315-H318-H302-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P273-P391-P501-P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS09,GHS05
- Hazard statements
- H400-H315-H318-H302-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P273-P391-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
1 records
Compound notes
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