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28494-51-1

Basic Information
CAS No.: 28494-51-1
Name: 1-METHYL-4-NITRO-1H-PYRROLE-2-CARBONYL CHLORIDE
Article Data: 33
Molecular Structure:
Molecular Structure of 28494-51-1 (1-METHYL-4-NITRO-1H-PYRROLE-2-CARBONYL CHLORIDE)
Formula: C6H5ClN2O3
Molecular Weight: 188.57
Synonyms: 1-METHYL-4-NITRO-1H-PYRROLE-2-CARBONYL CHLORIDE
Density: 1.54 g/cm3
Boiling Point: 298.978 °C at 760 mmHg
Flash Point: 134.618 °C
PSA: 67.82000
LogP: 1.83550
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  • 1-methyl-4-nitro-1H-Pyrrole-2-carbonyl chloride

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    1-methyl-4-nitro-1H-Pyrrole-2-carbonyl chloride

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Specification

The CAS registry number of 1H-Pyrrole-2-carbonylchloride, 1-methyl-4-nitro- is 28494-51-1. This chemical's molecular formula is C6H5ClN2O3 and molecular weight is 188.5685. What's more, its systematic name is called 1-Methyl-4-nitro-1H-pyrrole-2-carbonyl chloride.

Physical properties about 1H-Pyrrole-2-carbonylchloride, 1-methyl-4-nitro- are: (1)ACD/LogP: 1.58; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 96; (8)ACD/KOC (pH 7.4): 96; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 67.82 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 42.527 cm3; (15)Molar Volume: 122.466 cm3; (16)Polarizability: 16.859×10-24 cm3; (17)Surface Tension: 57.876 dyne/cm; (18)Density: 1.54 g/cm3; (19)Flash Point: 134.618 °C; (20)Enthalpy of Vaporization: 53.894 kJ/mol; (21)Boiling Point: 298.978 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(C(Cl)=O)n(C)c1
(2) InChI: InChI=1/C6H5ClN2O3/c1-8-3-4(9(11)12)2-5(8)6(7)10/h2-3H,1H3
(3) InChIKey: ZBXBOVMIODZOBQ-UHFFFAOYAJ