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Cas Database |
| Name |
Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone |
EINECS | N/A |
| CAS No. | 22056-53-7 | Density | 1.128g/cm3 |
| PSA | 32.86000 | LogP | 2.01440 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C10H13 N O | Boiling Point | 332.3°C at 760 mmHg |
| Molecular Weight | 163.219 | Flash Point | 162.8°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Ketone,methyl 1,4,5,6-tetrahydro-2-methylcyclopenta[b]pyrrol-3-yl (8CI) |
Article Data | 2 |
Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone Chemical Properties
Molecule structure of Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone (CAS NO.22056-53-7) :
IUPAC Name: 1-(2-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrol-3-yl)ethanone
Molecular Weight: 163.21632 g/mol
Molecular Formula: C10H13NO
Density: 1.128 g/cm3
Boiling Point: 332.3 °C at 760 mmHg
Flash Point: 162.8 °C
Index of Refraction: 1.573
Molar Refractivity: 47.71 cm3
Molar Volume: 144.6 cm3
Polarizability: 18.91×10-24 cm3
Surface Tension: 45.6 dyne/cm
Enthalpy of Vaporization: 57.51 kJ/mol
Vapour Pressure: 0.000147 mmHg at 25 °C
XLogP3-AA: 1.5
H-Bond Donor: 1
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Tautomer Count: 5
Exact Mass: 163.099714
MonoIsotopic Mass: 163.099714
Topological Polar Surface Area: 32.9
Heavy Atom Count: 12
Complexity: 202
Canonical SMILES: CC1=C(C2=C(N1)CCC2)C(=O)C
InChI: InChI=1S/C10H13NO/c1-6-10(7(2)12)8-4-3-5-9(8)11-6/h11H,3-5H2,1-2H3
InChIKey: DSAVZMAQFKZAHF-UHFFFAOYSA-N
Product Categories of Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone (CAS NO.22056-53-7) : ACETYLGROUP
Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone Toxicity Data With Reference
| 1. | ipr-mus LD50:200 mg/kg | JMCMAR Journal of Medicinal Chemistry. 11 (1968),1251. |
Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone Safety Profile
A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone Specification
Methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl ketone (CAS NO.22056-53-7) is also called 5-21-07-00456 (Beilstein Handbook Reference) ; BRN 1448129 ; Ketone, methyl 1,4,5,6-tetrahydro-2-methylcyclopenta(b)pyrrol-3-yl .
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