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61471-45-2

Basic Information
CAS No.: 61471-45-2
Name: 3-(1H-PYRROL-1-YL)BENZOIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 61471-45-2 (3-(1H-PYRROL-1-YL)BENZOIC ACID)
Formula: C11H9NO2
Molecular Weight: 187.198
Synonyms: 3-(1-Pyrrolyl)benzoicacid;3-(1H-Pyrrol-1-yl)benzoic acid;
Density: 1.18 g/cm3
Melting Point: 180 °C
Boiling Point: 376.6 °C at 760 mmHg
Flash Point: 181.6 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety: 26
PSA: 42.23000
LogP: 2.17550
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Specification

This chemical is called Benzoic acid, 3-(1H-pyrrol-1-yl)-, and its systematic name is 3-(1H-pyrrol-1-yl)benzoic acid. With the molecular formula of C11H9NO2, its molecular weight is 187.19. The CAS registry number of this chemical is 61471-45-2.

Other characteristics of the Benzoic acid, 3-(1H-pyrrol-1-yl)- can be summarised as followings: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1.28; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.14; (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: 21.32×10-24cm3; (16)Surface Tension: 47.5 dyne/cm; (17)Density: 1.18 g/cm3; (18)Flash Point: 181.6 °C; (19)Enthalpy of Vaporization: 65.85 kJ/mol; (20)Boiling Point: 376.6 °C at 760 mmHg; (21)Vapour Pressure: 2.43E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)c1cccc(c1)n2cccc2
2.InChI: InChI=1/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)
3.InChIKey: PODFNQCZFHLJPH-UHFFFAOYAO