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10333-68-3

Basic Information
CAS No.: 10333-68-3
Name: 1-(2-CARBOXYPHENYL)PYRROLE
Article Data: 5
Molecular Structure:
Molecular Structure of 10333-68-3 (1-(2-CARBOXYPHENYL)PYRROLE)
Formula: C11H9NO2
Molecular Weight: 187.198
Synonyms: 2-(1-Pyrrolyl)benzoic acid;1-(2-Carboxyphenyl)pyrrole;
Density: 1.18 g/cm3
Melting Point: 101 °C
Boiling Point: 360 °C at 760 mmHg
Flash Point: 171.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 42.23000
LogP: 2.17550
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Specification

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 %.

Benzoic acid,2-(1H-pyrrol-1-yl)- can be prepared by 2-pyrrol-1-yl-benzoic acid methyl ester

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.

Benzoic acid,2-(1H-pyrrol-1-yl)- 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