Basic information
- CAS
769-68-6- Standard SMILES
CCC(C#N)c1ccccc1- InChIKey
IZPUPXNVRNBDSW-UHFFFAOYSA-N- Molecular formula
- C10H11N
- Average molar mass
- 145.2 g/mol
- Monoisotopic mass
- 145.08914936
Names & identifiers
- Preferred name
- Benzeneacetonitrile, alpha-ethyl-
- IUPAC
- 2-phenylbutanenitrile
- English name
- 2-Phenylbutyronitrile
- Molecular formula
- C10H11N
- Molecular weight
- 145.2
Names & synonyms
2-Phenylbutyronitrile1-Cyano-1-phenylpropaneBenzeneacetonitrile, .alpha.-ethyl-Butanenitrile, 2-phenyl-Butyronitrile, 2-phenyl-alpha-PhenylbutyronitrileBenzeneacetonitrile, alpha-ethyl-NSC 2373EINECS 212-213-8NSC 11272DTXSID00862408RefChem:117383
Show more names
-Phenylbutyronitrileα-Ethylbenzyl cyanide2-PhenylButylronitrileButanenitrile, 2-phenylDL-2-phenylbutyronitrilea-Ethylphenylacetonitrile2-Phenylbutyronitrile,98%
Butyronitrile, 2-phenyl-(8CI)DTXCID708111802-Phenylbutanenitrile769-68-6MFCD00001876NSC-2373NSC-112722-Phenylbutanentrile
Database identifiers
- CAS
769-68-6- PubChem CID
- 95334
- DTXSID
DTXSID00862408- UNII
- NZJ9HHD5KE
- EC Number
- 212-213-8
- Nikkaji
- J30.660F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Boiling point
- 114 · 114-115 °C15 mm Hg(lit.)
- Density
- 0.974 g/mL · 0.974 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5086(lit.)
- Flash point
- 221 °F · 221 °F
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Specific Gravity
- 0.974 · 0.974
- InChI
- 1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
- InChIKey
- IZPUPXNVRNBDSW-UHFFFAOYSA-N
- SMILES
- CCC(C#N)c1ccccc1
- CAS DataBase Reference
- 769 · 769-68-6(CAS DataBase Reference)
- EPA Substance Registry System
- Benzeneacetonitrile, .alpha.-ethyl- (769-68-6)
- UNSPSC Code
- 12352100 · 12352100
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
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, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzeneacetonitrile, .alpha.-ethyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, .alpha.-ethyl-: INACTIVE
Applications
Uses2-Phenylbutyronitrile is an intermediate in synthesizing rac-Glutethimide (G598150), a hypnotic sedative which was once used to treat insomnia. When taken with codeine, it has an intense euphoric effect on the subject due to the body’s increased ability to convert codeine to morphine.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers62 total
HONEST JOY HOLDINGS LIMITED[email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
南京迪恩赛尔生物科技有限公司19951952469 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司
Related reactions
4 records
Compound notes
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