Butyl isocyanide (HCID 76008)

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 properties

XLogP: 1.2
Topological polar surface area: 4.4 Å²
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-]
CAS DataBase Reference: 2769 · 2769-64-4(CAS DataBase Reference)
FDA UNII: 2 T7Q0CK9IF · 2T7Q0CK9IF
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302+H312+H332
Precautionary statements: 210 · P210-P233-P280-P301+P312-P303+P361+P353-P304+P340+P312
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xn
Risk Statements: 11 · 11-20/21/22-37
Safety Statements: 7 · 7-16-23-36/37/39
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
HS Code: 29299000 · 29299000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

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
Storage Class: 3 - Flammable liquids
Hazard statements: H225-H302+H312+H332
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 2
Precautionary statements: P210-P233-P280-P301+P312-P303+P361+P353-P304+P340+P312

Chemistry & industry

Applications · 1 item

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. .