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| CAS No.: | 2051-97-0 |
|---|---|
| Name: | 1-BENZYLPYRROLE |
| Article Data: | 106 |
| Molecular Structure: | |
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| Formula: | C11H11N |
| Molecular Weight: | 157.215 |
| Synonyms: | Pyrrole,1-benzyl- (6CI,7CI,8CI);1-Benzyl-1H-pyrrole;1-Benzylpyrrole;NSC 116806;NSC 4024; |
| EINECS: | 218-137-1 |
| Density: | 0.96 g/cm3 |
| Melting Point: | 15 °C |
| Boiling Point: | 247 °C at 760 mmHg |
| Flash Point: | 103.2 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 4.93000 |
| LogP: | 2.53640 |
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- Total:37 Page 1 of 1 1
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Specification
The N-Benzylpyrrole with its cas register number is 2051-97-0. It also can be called as 1H-Pyrrole, 1-(phenylmethyl)- and the IUPAC Name about this chemical is 1-benzylpyrrole. It belongs to the following product categories, such as Functional Materials, Pyrroles (for Conduting Polymer Research), Reagents for Conducting Polymer Research, pyrrole, Building Blocks, Heterocyclic Building Blocks, Pyrroles and so on.
Physical properties about N-Benzylpyrrole are: (1)ACD/LogP: 2.72; (2)ACD/LogD (pH 5.5): 2.72; (3)ACD/LogD (pH 7.4): 2.72; (4)ACD/BCF (pH 5.5): 68.97; (5)ACD/BCF (pH 7.4): 68.97; (6)ACD/KOC (pH 5.5): 720.62; (7)ACD/KOC (pH 7.4): 720.62; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 4.93 Å2; (11)Index of Refraction: 1.55; (12)Molar Refractivity: 52.09 cm3; (13)Molar Volume: 163.3 cm3; (14)Polarizability: 20.65x10-24cm3; (15)Surface Tension: 37.2 dyne/cm; (16)Enthalpy of Vaporization: 46.45 kJ/mol; (17)Vapour Pressure: 0.0413 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable and it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CN2C=CC=C2
(2)InChI: InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2
(3)InChIKey: FNEQHKCQXDKYEO-UHFFFAOYSA-N