Basic information
- Standard SMILES
N#CC1CC1- InChIKey
AUQDITHEDVOTCU-UHFFFAOYSA-N- Molecular formula
- C4H5N
- Average molar mass
- 67.09 g/mol
- Monoisotopic mass
- 67.04219916
Overview
Cyclopropyl cyanide is a nitrile.
Names & identifiers
- Preferred name
- Cyclopropanecarbonitrile
- IUPAC
- cyclopropanecarbonitrile
- English name
- Cyclopropanecarbonitrile
- Molecular formula
- C4H5N
- Molecular weight
- 67.09
Names & synonyms
Cyclopropanecarbonitrile5500-21-0Cyclopropyl cyanideCyanocyclopropaneCyclopropylnitrileCyclopropanenitrileAFU99GZS5DNSC-60191DTXSID1063936RefChem:129928DTXCID8041824226-836-8
Show more names
CPCNCipronitrileopropanecarbonitriLCYCLOPROPANE CYANIDE
1-CyanocyclopropaneMFCD00001269cyclopropancarbonitrilEINECS 226-836-8NSC 60191cyclopropankohlenitrilecyclopropylcarbonitrilecyclopropane carbonitrile
Database identifiers
- CAS
5500-21-0- PubChem CID
- 79637
- DTXSID
DTXSID1063936- ChEBI
CHEBI:234499- UNII
- AFU99GZS5D
- EC Number
- 226-836-8
- Nikkaji
- J81.050I
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 72.9
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesCoriolis coupling
LogP0.29
Vapor Pressure13.0 [mmHg]
Physical DescriptionColorless liquid; [MSDSonline]
Physicochemical properties
- Boiling point
- 135 °C · 135 °C (lit.)
- Density
- 0.911 g/mL · 0.911 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.421(lit.)
- Flash point
- 91 °F · 91 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol (Slightly)
- form
- Liquid
- Specific Gravity
- 0.905 · 0.905
- color
- Clear colorless to faintly yellow
- Water Solubility
- Miscible with water.
- BRN
- 635790 · 635790
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
- InChIKey
- AUQDITHEDVOTCU-UHFFFAOYSA-N
- SMILES
- N#CC1CC1
- CAS DataBase Reference
- 5500 · 5500-21-0(CAS DataBase Reference)
- FDA UNII
- 99 GZS5D · AFU99GZS5D
- NIST Chemistry Reference
- Cyclopropanecarbonitrile(5500-21-0)
- EPA Substance Registry System
- Cyclopropanecarbonitrile (5500-21-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 226 · H226-H301+H311+H331-H315-H319-H335
- Precautionary statements
- 210 · P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,F
- Risk Statements
- 10 · 10-23/24/25-36/37/38
- Safety Statements
- 23 · 23-26-36/37-45-36/37/39-16-7/9
- RIDADR
- 3275 · UN 3275 6.1/PG 2
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29269095 · 29269095
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 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
Danger
H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; Can be absorbed through skin; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesFlam. Liq. 3 (98%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3275 6.1/PG 2
- hs_code
- 29269095
- risk_code
- 10-23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- hazard_code
- T,F
- safety_code
- 23-26-36/37-45-36/37/39-16-7/9
- hazard_class
- 6.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H226-H301+H311+H331-H315-H319-H335
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclopropanecarbonitrile: ACTIVE
Applications
UsesCyclopropanecarbonitrile is a cyano substituted cycloalkane. Cyclopropanecarbonitrile is an Impurity of pazufloxacin mesylate (P211000).
UsesCyclopropanecarbonitrile is used to prepare cis and trans crotonitrile and allyl cyanide. Further, it reacts with phenylmagnesium bromide to give cyclopropyl-phenyl ketone-imine.
Upstream & downstream products
Upstream raw materials
Downstream products
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