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1H-Pyrrole-3-carbonitrile,2-amino-1-(phenylmethyl)-

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Name

1H-Pyrrole-3-carbonitrile,2-amino-1-(phenylmethyl)-

EINECS
CAS No. 753478-33-0 Density 1.13 g/cm3
Solubility Melting Point
Formula C12H11N3 Boiling Point 395.4 °C at 760 mmHg
Molecular Weight 197.24 Flash Point 193 °C
Transport Information Appearance
Safety 22-36/37/39 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 753478-33-0 (1H-Pyrrole-3-carbonitrile,2-amino-1-(phenylmethyl)-) Hazard Symbols
Synonyms

2-amino-1-benzyl-1H-pyrrole-3-carbonitrile;2-Amino-1-benzyl-3-cyano-pyrrole;

 

1H-Pyrrole-3-carbonitrile,2-amino-1-(phenylmethyl)- Specification

The 1H-Pyrrole-3-carbonitrile,2-amino-1-(phenylmethyl)-, with the CAS registry number 753478-33-0, is also known as 2-Amino-1-benzyl-3-cyano-pyrrole. It belongs to the product categories of Pyrrolidine series; Pyrrole&Pyrrolidine&Pyrroline. This chemical's molecular formula is C12H11N3 and molecular weight is 197.24. What's more, its systematic name is 2-amino-1-benzyl-1H-pyrrole-3-carbonitrile. 

Physical properties of 1H-Pyrrole-3-carbonitrile,2-amino-1-(phenylmethyl)- are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 53.4; (6)ACD/BCF (pH 7.4): 53.48; (7)ACD/KOC (pH 5.5): 599.76; (8)ACD/KOC (pH 7.4): 600.66; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.96 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 60.53 cm3; (15)Molar Volume: 173 cm3; (16)Polarizability: 23.99×10-24 cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 193 °C; (20)Enthalpy of Vaporization: 64.56 kJ/mol; (21)Boiling Point: 395.4 °C at 760 mmHg; (22)Vapour Pressure: 1.84E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: N#Cc1ccn(c1N)Cc2ccccc2
(2)InChI: InChI=1/C12H11N3/c13-8-11-6-7-15(12(11)14)9-10-4-2-1-3-5-10/h1-7H,9,14H2
(3)InChIKey: ZUAGKLCYHYSPSK-UHFFFAOYAD

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