4-(1H-PYRROL-1-YL)BENZOIC ACID

The Benzoic acid,4-(1H-pyrrol-1-yl)-, with CAS registry number 22106-33-8, belongs to the following product categories: (1)Building Blocks; (2)Heterocyclic Building Blocks; (3)Pyrroles. It has the systematic name of 4-(1H-pyrrol-1-yl)benzoic acid. And the chemical formula of this chemical is C₁₁H₉NO₂.

Physical properties of Benzoic acid,4-(1H-pyrrol-1-yl)-: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1.59; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.34; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 53.79 cm³; (15)Molar Volume: 157.9 cm³; (16)Polarizability: 21.32×10^-24cm³; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 168.8 °C; (20)Enthalpy of Vaporization: 63.38 kJ/mol; (21)Boiling Point: 355.5 °C at 760 mmHg; (22)Vapour Pressure: 1.14E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,4-(1H-pyrrol-1-yl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, 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)c1ccc(cc1)n2cccc2
(2)InChI: InChI=1/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
(3)InChIKey: NLSIIPKSANRIGS-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
(5)Std. InChIKey: NLSIIPKSANRIGS-UHFFFAOYSA-N