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| CAS No.: | 61471-45-2 |
|---|---|
| Name: | 3-(1H-PYRROL-1-YL)BENZOIC ACID |
| Molecular Structure: | |
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| 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: |
 Xi
|
| 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