Basic information
- CAS
109-96-6- Standard SMILES
C1=CCNC1- InChIKey
JVQIKJMSUIMUDI-UHFFFAOYSA-N- Molecular formula
- C4H7N
- Average molar mass
- 69.11 g/mol
- Monoisotopic mass
- 69.05784922
Overview
3-pyrroline is a pyrroline.
Names & identifiers
- Preferred name
- 3-Pyrroline
- IUPAC
- 2,5-dihydro-1H-pyrrole
- English name
- 3-Pyrroline
- Molecular formula
- C4H7N
- Molecular weight
- 69.11
Names & synonyms
3-Pyrroline2,5-Dihydro-1H-pyrrole109-96-62,5-Dihydropyrrole1H-Pyrrole, 2,5-dihydro-N0KYF81SDYNSC-89295DTXSID4059380CHEBI:20198RefChem:95415DTXCID4033134203-723-1
Show more names
DIHYDROPYRROLE3-Pyrroline95%3-Pyrroline 95%3-Pyrroline HCl3-Pyrroline,97%
760178-50-5MFCD00005213Delta(3)-pyrroline.DELTA.3-Pyrroline3-pyrroline (contains pyrrolidine)delta3-Pyrroline2,5-dihydropyrrol2,5-dihydro-1h-pyrrol
Database identifiers
- CAS
109-96-6- PubChem CID
- 66059
- DTXSID
DTXSID4059380- ChEBI
CHEBI:20198- UNII
- N0KYF81SDY
- EC Number
- 203-723-1
- Nikkaji
- J135.624K
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 41.6
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Physicochemical properties
- Boiling point
- 90 · 90-91 °C/748 mmHg (lit.)
- Density
- 0.91 g/mL · 0.91 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.46(lit.)
- Flash point
- 1 °F · −1 °F
- storage temp.
- -20 °C · -20°C
- solubility
- soluble in Alcohol,Chloroform,Ether.
- form
- clear liquid
- pka
- 1 · pK1:-0.27(+1) (25°C)
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 0.902 · 0.902
- Water Solubility
- Miscible
- Sensitive
- Air Sensitive & Hygroscopic
- Merck
- 14 · 14,8017
- BRN
- 103173 · 103173
- Henry's Law Constant
- 4.9 · 4.9×100 mol/(m3Pa) at 25℃, Amoore and Buttery (1978)
- InChI
- 1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
- InChIKey
- JVQIKJMSUIMUDI-UHFFFAOYSA-N
- SMILES
- C1NCC=C1
- CAS DataBase Reference
- 109 · 109-96-6(CAS DataBase Reference)
- FDA UNII
- 0 KYF81SDY · N0KYF81SDY
- NIST Chemistry Reference
- 1 H-Pyrrole, · 1H-Pyrrole, 2,5-dihydro-(109-96-6)
- EPA Substance Registry System
- 1 H-Pyrrole, · 1H-Pyrrole, 2,5-dihydro- (109-96-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302+H332-H314
- Precautionary statements
- 210 · P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- F+,C,F,Xi
- Risk Statements
- 12 · 12-20/22-35-34-11
- Safety Statements
- 16 · 16-26-36/37/39-45
- RIDADR
- 2733 · UN 2733 3/PG 2
- WGK Germany
- 3 · 3
- F
- 3 · 3-10-19-23
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29339900 · 29339900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2Skin Corr. 1A
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (97.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 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 (97.9%)
Safety data
- F
- 3-10-19-23
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2733 3/PG 2
- hs_code
- 29339900
- risk_code
- 12-20/22-35-34-11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS07
- hazard_code
- F+,C,F,Xi
- safety_code
- 16-26-36/37/39-45
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H302+H332-H314
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2Skin Corr. 1A
- Precautionary statements
- P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Pyrrole, 2,5-dihydro-: INACTIVE
Applications
Uses3-Pyrroline is suitable for use in a study to investigate the core-level binding energies of simple unsaturated organic molecules bonded to the Si(001) surface by X-ray photoelectron spectroscopy (XPS). It may be used in the synthesis of renin inhibitors and vasodilators.
General DescriptionVarious 3-pyrrolines (2,5-dihydropyrroles) have been synthesized by two-step reaction sequence of alkylation/alkylidene carbene CH-insertion reaction. Synthesis of 3-pyrroline has been reported by employing cis-1,4-dichloro-2-butene as starting reagent.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-pyrroline is a pyrroline.
Related reactions
80 records
Compound notes
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