Benzenebutanenitrile
Basic information
- CAS
2046-18-6- Standard SMILES
N#CCCCc1ccccc1- InChIKey
ICMVGKQFVMTRLB-UHFFFAOYSA-N- Molecular formula
- C10H11N
- Average molar mass
- 145.2 g/mol
- Monoisotopic mass
- 145.08914935
Names & identifiers
- Preferred name
- Benzenebutanenitrile
- IUPAC
- 4-phenylbutanenitrile
- English name
- 4-PHENYLBUTYRONITRILE
- Molecular formula
- C10H11N
- Molecular weight
- 145.2
Names & synonyms
4-PhenylbutyronitrileBenzenebutanenitrile4-Phenylbutanenitrile2046-18-6(3-Cyanopropyl)benzeneButyronitrile, 4-phenyl-1-Cyano-3-phenylpropanePNG4BJG1Z6NSC 1853.gamma.-Phenylpropyl cyanideNSC-1853EINECS 218-068-7
Show more names
-Phenylbutanenitrile3-Phenylpropyl cyanide4-Phenylbutyronitrile>4-Phenylbutyronitrile 99%
AI3-11711DTXSID6062129EC 218-068-7RefChem:562988DTXCID4036304Butyronitrile, 4-phenyl-(8CI)GAMMA-PHENYLPROPYL CYANIDE218-068-7
Database identifiers
- CAS
2046-18-6- PubChem CID
- 74897
- DTXSID
DTXSID6062129- UNII
- PNG4BJG1Z6
- EC Number
- 218-068-7
- Nikkaji
- J113.971A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
LogP2.21
Physicochemical properties
- Boiling point
- 97 · 97-99 °C/1.7 mmHg (lit.)
- Density
- 0.973 g/mL · 0.973 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5143(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Red to Green
- BRN
- 2043002 · 2043002
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
- InChIKey
- ICMVGKQFVMTRLB-UHFFFAOYSA-N
- SMILES
- N#CCCCc1ccccc1
- CAS DataBase Reference
- 2046 · 2046-18-6(CAS DataBase Reference)
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 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 05-08-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/10482
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 2926.90.5050
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 37/39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenebutanenitrile: INACTIVE
Applications
Uses4-Phenylbutyronitrile was used in the synthesis of light aliphatic nitriles and styrene derivatives.
Upstream & downstream products
Downstream products
Related reactions
11 records
Compound notes
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