Basic information
- Standard SMILES
N#Cc1ccco1- InChIKey
YXDXXGXWFJCXEB-UHFFFAOYSA-N- Molecular formula
- C5H3NO
- Average molar mass
- 93.08 g/mol
- Monoisotopic mass
- 93.02146372
Names & identifiers
- Preferred name
- 2-Furonitrile
- IUPAC
- furan-2-carbonitrile
- English name
- 2-Furonitrile
- Molecular formula
- C5H3NO
- Molecular weight
- 93.08
Names & synonyms
2-Furonitrilefuran-2-carbonitrile2-Furancarbonitrile2-Furyl cyanide.alpha.-Furyl cyanideUNII-2LRK86H7222LRK86H722EINECS 210-537-4NSC-35567DTXSID40210707NSC 35567alpha-Furyl cyanide
Show more names
AKOS B0042552-CyanofuranePyromuconitrile2-Furonitrile,99%BUTTPARK 96\57-57
RefChem:87229DTXCID30133198210-537-4InChI=1/C5H3NO/c6-4-5-2-1-3-7-5/h1-3YXDXXGXWFJCXEB-UHFFFAOYSA-N617-90-32-CyanofuranMFCD00003223
Database identifiers
- CAS
617-90-3- PubChem CID
- 69245
- DTXSID
DTXSID40210707- UNII
- 2LRK86H722
- EC Number
- 210-537-4
- Nikkaji
- J95.460H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 36.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 102
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP0.96
Physicochemical properties
- Melting point
- 147 · 147-148 °C
- Boiling point
- 146 · 146-148 °C(lit.)
- Density
- 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.479(lit.)
- Flash point
- 95 °F · 95 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Liquid
- Specific Gravity
- 1.06 · 1.06
- color
- Clear light yellow to light orange
- Water Solubility
- Soluble in most common organic solvents. Slightly soluble in water.
- BRN
- 107033 · 107033
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H
- InChIKey
- YXDXXGXWFJCXEB-UHFFFAOYSA-N
- SMILES
- N#Cc1ccco1
- LogP
- 0.96 · 0.960
- CAS DataBase Reference
- 617 · 617-90-3(CAS DataBase Reference)
- FDA UNII
- 2 LRK86H722 · 2LRK86H722
- NIST Chemistry Reference
- 2 · 2-Furancarbonitrile(617-90-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 226 · H226-H302+H312+H332-H318
- Precautionary statements
- 210 · P210-P280-P301+P312-P303+P361+P353-P304+P340+P312-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-20/21/22-41
- Safety Statements
- 26 · 26-36/37/39-36/37-16
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29299090 · 29299090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29299090
- risk_code
- 10-20/21/22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS07
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26-36/37/39-36/37-16
- hazard_class
- 6.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H226-H302+H312+H332-H318
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3
- Precautionary statements
- P210-P280-P301+P312-P303+P361+P353-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2-Furonitrile is used as a extractive distillation solvent and as a sweetening agent. It is also used as an intermediate in pharmaceutical and fine chemical synthesis. 2-Furonitrile was employed as substrate to investigate the substrate specificity of nitrilase from Rhodococcus rhodochrous Jl cell.
General DescriptionInfrared and Raman spectra of 2-furonitrile has been studied.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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