Basic information
- CAS
4513-94-4- Standard SMILES
N#Cc1ccc[nH]1- InChIKey
BQMPGKPTOHKYHS-UHFFFAOYSA-N- Molecular formula
- C5H4N2
- Average molar mass
- 92.1 g/mol
- Monoisotopic mass
- 92.03744814
Names & identifiers
- Preferred name
- Pyrrole-2-carbonitrile
- IUPAC
- 1H-pyrrole-2-carbonitrile
- English name
- Pyrrole-2-carbonitrile
- Molecular formula
- C5H4N2
- Molecular weight
- 92.1
Names & synonyms
Pyrrole-2-carbonitrile1H-Pyrrole-2-carbonitrile4513-94-42-cyanopyrrole6D25BMC1PPNSC-106054DTXSID30196400NSC 106054RefChem:871013DTXCID00118891627-592-9MFCD00234061
Show more names
2-Cyano-1H-pyrrole2-Cyanopyrrole ,99%RROLE-2-CARBONITRILEPyrrole-2-carbonitrile,98%Pyrrole-2-carbonitrile, .1Pyrrole-2-carbonitrile,99%
UNII-6D25BMC1PPcyanopyrrole2-cyano-pyrrolpyrrole carbonitrileNSC1060541H-pyrrol-2-kohlenitrile2-CARBONITRILEPYRROLESCHEMBL61388
Database identifiers
- CAS
4513-94-4- PubChem CID
- 138277
- DTXSID
DTXSID30196400- UNII
- 6D25BMC1PP
- EC Number
- 627-592-9
- Nikkaji
- J305.636H
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 39.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 99
Physicochemical properties
- Boiling point
- 92 · 92-94 °C/2 mmHg
- Density
- 1.081 g/mL · 1.081 g/mL at 25 °C
- refractive index
- 1.5475 · 1.5475-1.5505
- Flash point
- 92 · 92-94°C/2mm
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- Miscible with benzene, dichloromethane, tertrahydrofuran, dimethylformamide and acetonitrile.
- form
- Liquid
- pka
- 14.18 · 14.18±0.50(Predicted)
- color
- Clear yellow to orange
- Sensitive
- Air & Light Sensitive
- BRN
- 107047 · 107047
- InChI
- InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
- InChIKey
- BQMPGKPTOHKYHS-UHFFFAOYSA-N
- SMILES
- N1C=CC=C1C#N
- CAS DataBase Reference
- 4513 · 4513-94-4(CAS DataBase Reference)
Safety & regulation
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN3276
- hs_code
- 29339900
- risk_code
- 20/21/22-41-37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 36/37-36/37/39-26
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H318-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
UsesPyrrole-2-carbonitrile is a reagent that is used to prepare heteroaryl-azabicycloheptane which is a new class of triple re-uptake inhibitors.
General DescriptionProduct is a liquid and not a solid
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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