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Basic Information
CAS No.: 15770-21-5
Name: di-1H-pyrrol-1-ylmethanone
Article Data: 24
Molecular Structure:
Molecular Structure of 15770-21-5 (di-1H-pyrrol-1-ylmethanone)
Formula: C9H8 N2 O
Molecular Weight: 160.175
Synonyms: Pyrrol-2-ylketone (6CI,7CI,8CI); 2-Pyrrolidene ketone; Dipyrrol-2-yl ketone; NSC 81355
Density: 1.15g/cm3
Boiling Point: 307.8°C at 760 mmHg
Flash Point: 140°C
Safety: A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
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Chemistry

Molecule structure of Pyrrol-2-yl ketone (CAS NO.15770-21-5):

IUPAC Name: Di(pyrrol-1-yl)methanone 
Molecular Weight: 160.17262 g/mol
Molecular Formula: C9H8N2O 
Density: 1.15 g/cm3
Boiling Point: 307.8 °C at 760 mmHg
Flash Point: 140 °C
Index of Refraction: 1.6
Molar Refractivity: 47.68 cm3
Molar Volume: 139.2 cm3
Polarizability: 18.9×10-24 cm3
Surface Tension: 47.8 dyne/cm  
Enthalpy of Vaporization: 54.85 kJ/mol 
Vapour Pressure: 0.000707 mmHg at 25 °C
XLogP3-AA: 1.4
H-Bond Acceptor: 1
Exact Mass: 160.063663
MonoIsotopic Mass: 160.063663
Topological Polar Surface Area: 26.9
Heavy Atom Count: 12
Complexity: 151
Canonical SMILES: C1=CN(C=C1)C(=O)N2C=CC=C2
InChI: InChI=1S/C9H8N2O/c12-9(10-5-1-2-6-10)11-7-3-4-8-11/h1-8H
InChIKey of Pyrrol-2-yl ketone (CAS NO.15770-21-5): AVDNGGJZZVTQNA-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ivn-mus LD50:180 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#02363 .

Safety Profile

A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

 Pyrrol-2-yl ketone (CAS NO.15770-21-5) is also named as 5-24-03-00245 (Beilstein Handbook Reference) ; BRN 0005216 ; Di-1H-pyrrol-2-yl ketone ; Dipyrrol-2-yl ketone ; Ketone, di-1H-2-pyrrolyl ; NSC 81355 ; Methanone, di-1H-pyrrol-2-yl- (9CI) .