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42780-48-3

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Basic Information
CAS No.: 42780-48-3
Name: 1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]ACETONITRILE
Molecular Structure:
Molecular Structure of 42780-48-3 (1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]ACETONITRILE)
Formula: C14H13ClN2
Molecular Weight: 244.076726
Synonyms: ZINC03888849;
Density: 1.13 g/cm3
Boiling Point: 398.3 °C at 760 mmHg
Flash Point: 194.7 °C
PSA: 28.72000
LogP: 3.81358
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Specification

The 2-[1-(4-Chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]acetonitrile, with the CAS registry number 42780-48-3, is also known as ZINC03888849. This chemical's molecular formula is C14H13ClN2 and molecular weight is 244.076726. Its IUPAC name is called 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile.

Physical properties of 2-[1-(4-Chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]acetonitrile: (1)ACD/LogP: 3.83; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 2; (4)Index of Refraction: 1.581; (5)Molar Refractivity: 72.06 cm3; (6)Molar Volume: 216.1 cm3; (7)Surface Tension: 39 dyne/cm; (8)Density: 1.13 g/cm3; (9)Flash Point: 194.7 °C; (10)Enthalpy of Vaporization: 64.88 kJ/mol; (11)Boiling Point: 398.3 °C at 760 mmHg; (12)Vapour Pressure: 1.49E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)CC#N
(2)InChI: InChI=1S/C14H13ClN2/c1-10-9-12(7-8-16)11(2)17(10)14-5-3-13(15)4-6-14/h3-6,9H,7H2,1-2H3
(3)InChIKey: OZQIRSRQPLVJIO-UHFFFAOYSA-N