CAS 58644-53-4 Isocyanocyclopropane (HCID 2758008)

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Basic information

CAS: 58644-53-4
Standard SMILES: [C-]#[N+]C1CC1
InChIKey: AMIXWJQKUQVEEC-UHFFFAOYSA-N
Molecular formula: C4H5N
Average molar mass: 67.09 g/mol
Monoisotopic mass: 67.04219916

Names & identifiers

Preferred name: Isocyanocyclopropane
IUPAC: isocyanocyclopropane
English name: Cyclopropyl isocyanide
Molecular formula: C4H5N
Molecular weight: 67.09

Names & synonyms

Isocyanocyclopropane58644-53-4DTXSID50374122RefChem:791817DTXCID90325153673-573-3Cyclopropyl isocyanidecyclopropylisocyanidecyclopropylisonitrileMFCD04117501Isocyano-cyclopropaneCyclopropane, isocyano-

Show more names

cyclopropane isocarbonitrilecyclopropyl isonitrileSCHEMBL328970AMIXWJQKUQVEEC-UHFFFAOYSA-NAKOS006295424GS-0317FC151214SY263032

Database identifiers

CAS: 58644-53-4
PubChem CID: 2758008
DTXSID: DTXSID50374122
EC Number: 673-573-3
Nikkaji: J690.568D

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 4.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 5
Formal charge: 0
Complexity: 72.9

Physicochemical properties

CAS DataBase Reference: 58644 · 58644-53-4
Symbol(GHS): 2 · GHS02,GHS05,GHS06
Signal word: Danger
Hazard statements: 225 · H225-H301-H331-H335-H315-H318-H311
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P280-P305+P351+P338-P310-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
RIDADR: 2929 · UN2929
HazardClass: 6.1 · 6.1, 3
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (95.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (95.2%)

Safety data

ridadr: UN2929
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_class: 6.1, 3
Hazard statements: H225-H301-H331-H335-H315-H318-H311
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P280-P305+P351+P338-P310-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Chemistry & industry

Applications

UsesCyclopropyl isonitrile is an organic intermediate that can be prepared in one step from cyclopropylamine and chloroform or from N-cyclopropylformamide and Burgess reagent.