1-(2-CARBOXYPHENYL)PYRROLE

The Benzoic acid,2-(1H-pyrrol-1-yl)-, with the CAS registry number 10333-68-3, is also known as 1-(2-Carboxyphenyl)pyrrole. It belongs to the product categories of Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. This chemical's molecular formula is C₁₁H₉NO₂ and molecular weight is 187.19. What's more, its systematic name is called 2-(1H-Pyrrol-1-yl)benzoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.76; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.64; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 31.23 Å²; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 53.79 cm³; (14)Molar Volume: 157.9 cm³; (15)Polarizability: 21.32×10^-24 cm³; (16)Surface Tension: 47.5 dyne/cm; (17)Density: 1.18 g/cm³; (18)Flash Point: 171.5 °C; (19)Enthalpy of Vaporization: 63.9 kJ/mol; (20)Boiling Point: 360 °C at 760 mmHg; (21)Vapour Pressure: 8.26E-06 mmHg at 25 °C; (22)Melting Point: 101 °C.

Preparation of Benzoic acid,2-(1H-pyrrol-1-yl)-: this chemical can be prepared by 2-Pyrrol-1-yl-benzoic acid methyl ester. The yield is 85 %.

Uses of Benzoic acid,2-(1H-pyrrol-1-yl)-: it is used to produce other chemicals. For example, it is used to produce Pyrrolo[1,2-a]indol-9-one.

The reaction needs reagents PCl₅, SnCl₄ and solvent Toluene.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccccc1n2cccc2
(2) InChI: InChI=1/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
(3) InChIKey: GNWTWXOZRSBCOZ-UHFFFAOYAQ