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4513-92-2

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Basic Information
CAS No.: 4513-92-2
Name: 3,5-DIMETHYLPYRROLE-2-CARBONITRILE
Article Data: 11
Molecular Structure:
Molecular Structure of 4513-92-2 (3,5-DIMETHYLPYRROLE-2-CARBONITRILE)
Formula: C7H8N2
Molecular Weight: 120.154
Synonyms: 3,5-Dimethylpyrrole-2-carbonitrile;
Density: 1.07 g/cm3
Boiling Point: 273.6 °C at 760 mmHg
Flash Point: 103.1 °C
PSA: 39.58000
LogP: 1.50318
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Specification

The 1H-Pyrrole-2-carbonitrile,3,5-dimethyl-, with the CAS registry number 4513-92-2, is also known as 3,5-Dimethylpyrrole-2-carbonitrile. It belongs to the product category of Pyrrolidine. This chemical's molecular formula is C7H8N2 and molecular weight is 120.1518. What's more, its systematic name is called 3,5-Dimethyl-1H-pyrrole-2-carbonitrile.

Physical properties about 1H-Pyrrole-2-carbonitrile,3,5-dimethyl- are: (1)ACD/LogP: 2.05; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.27; (6)ACD/BCF (pH 7.4): 21.28; (7)ACD/KOC (pH 5.5): 310.52; (8)ACD/KOC (pH 7.4): 310.53; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.72 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 34.49 cm3; (15)Molar Volume: 111.6 cm3; (16)Polarizability: 13.67×10-24 cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 103.1 °C; (20)Enthalpy of Vaporization: 51.2 kJ/mol; (21)Boiling Point: 273.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00568 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1c(cc(n1)C)C
(2) InChI: InChI=1/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3
(3) InChIKey: CTILJTUXIQXEOW-UHFFFAOYAD