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66940-03-2

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Basic Information
CAS No.: 66940-03-2
Name: 4-nitro-2-(1H-pyrrol-1-yl)benzoic acid
Molecular Structure:
Molecular Structure of 66940-03-2 (4-nitro-2-(1H-pyrrol-1-yl)benzoic acid)
Formula: C11H8N2O4
Molecular Weight: 232.196
Synonyms: NSC 250622;4-Nitro-2-(1H-pyrrol-1-yl)benzoic acid;4-Nitro-2-pyrrol-1-ylbenzoic acid;
Density: 1.42 g/cm3
Boiling Point: 440.1 °C at 760 mmHg
Flash Point: 219.9 °C
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Specification

The Benzoic acid,4-nitro-2-(1H-pyrrol-1-yl)-, with the CAS registry number 66940-03-2, is also known as 4-Nitro-2-pyrrol-1-ylbenzoic acid. This chemical's molecular formula is C11H8N2O4 and molecular weight is 232.19. What's more, its systematic name is 4-Nitro-2-(1H-pyrrol-1-yl)benzoic acid.

Physical properties of Benzoic acid,4-nitro-2-(1H-pyrrol-1-yl)- are: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 77.05 Å2; (7)Index of Refraction: 1.647; (8)Molar Refractivity: 59.45 cm3; (9)Molar Volume: 163.4 cm3; (10)Polarizability: 23.57×10-24 cm3; (11)Surface Tension: 62.9 dyne/cm; (12)Density: 1.42 g/cm3; (13)Flash Point: 219.9 °C; (14)Enthalpy of Vaporization: 73.47 kJ/mol; (15)Boiling Point: 440.1 °C at 760 mmHg; (16)Vapour Pressure: 1.61E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CN(C=C1)C2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O
(2)InChI: InChI=1S/C11H8N2O4/c14-11(15)9-4-3-8(13(16)17)7-10(9)12-5-1-2-6-12/h1-7H,(H,14,15)
(3)InChIKey: NNVIDGFTONEVTH-UHFFFAOYSA-N