Butyl isocyanide
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Basic information
- CAS
2769-64-4- Standard SMILES
[C-]#[N+]CCCC- InChIKey
FSBLVBBRXSCOKU-UHFFFAOYSA-N- Molecular formula
- C5H9N
- Average molar mass
- 83.13 g/mol
- Monoisotopic mass
- 83.07349929
Names & identifiers
- Preferred name
- Butyl isocyanide
- IUPAC
- 1-isocyanobutane
- English name
- N-BUTYLISOCYANIDE
- Molecular formula
- C5H9N
- Molecular weight
- 83.13
Names & synonyms
n-Butyl isocyanide2769-64-4Butyl isocyanide1-isocyanobutaneN-BUTYLISOCYANIDE2T7Q0CK9IFDTXSID50182047RefChem:122262DTXCID60104538220-458-7Butane, 1-isocyano-EINECS 220-458-7
Show more names
n-C4H9NCHANSA ISN-0088Butylisonitrilebutyl carbylamine1-BUTYLISOCYANIDEBIO-FARMA BF000783Butyl isocyanide 97%
MFCD00000008UNII-2T7Q0CK9IFbu-tylisonitrilebutyl isonitrilen-butylisonitrilen-butyl isonitrileSCHEMBL373260SCHEMBL5635762
Database identifiers
- CAS
2769-64-4- PubChem CID
- 76008
- DTXSID
DTXSID50182047- UNII
- 2T7Q0CK9IF
- EC Number
- 220-458-7
- Nikkaji
- J117.151H
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 4.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 57.6
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
Physical DescriptionClear colorless liquid with a stench; [Sigma-Aldrich MSDS]
Physicochemical properties
- Boiling point
- 117.25 °C · 117.25°C (estimate)
- Density
- 0.795 g/mL · 0.795 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.396(lit.)
- Flash point
- 69 °F · 69 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear colorless to yellow
- Stability
- store cold
- InChI
- 1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
- InChIKey
- FSBLVBBRXSCOKU-UHFFFAOYSA-N
- SMILES
- CCCC[N+]#[C-]
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
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; Harmful by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS] See Ethyl isocyanide.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29299000
- risk_code
- 11-20/21/22-37
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 7-16-23-36/37/39
Chemistry & industry
Applications
UsesButyl isocyanide was used to study the crystal structure of carbon monoxide dehydrogenases-II isolated from Carboxydothermus hydrogenoformans. It was used to probe the mechanism of NO activation of the hemoprotein soluble guanylate cyclase. .
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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