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| CAS No.: | 79673-53-3 |
|---|---|
| Name: | (1H-PYRROL-2-YL)-ACETIC ACID |
| Molecular Structure: | |
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| Formula: | C6H7NO2 |
| Molecular Weight: | 125.127 |
| Synonyms: | Pyrrole-2-aceticacid (6CI);(Pyrrol-2-yl)acetic acid;1H-pyrrol-2-ylacetic acid;(1H-Pyrrol-2-yl)-acetic acid; |
| Density: | 1.314 g/cm3 |
| Melting Point: | 79-82 °C |
| Boiling Point: | 312.165 °C at 760 mmHg |
| Flash Point: | 142.593 °C |
| PSA: | 53.09000 |
| LogP: | 0.64180 |
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Specification
This chemical is called 1H-Pyrrole-2-aceticacid, and it can also be named as (Pyrrol-2-yl)acetic acid. Its molecular formula is C6H7NO2. The CAS registry number of this chemical is 79673-53-3, and its product category is Pyrrole. Additionally, the systematic name of this chemical is 2-(1H-pyrrol-2-yl)acetic acid.
Other characteristics of the 1H-Pyrrole-2-aceticacid can be summarised as follows: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.864; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 53.09 Å2; (11)Index of Refraction: 1.583; (12)Molar Refractivity: 31.8 cm3; (13)Molar Volume: 95.199 cm3; (14)Polarizability: 12.606×10-24 cm3; (15)Surface Tension: 60.287 dyne/cm; (16)Density: 1.314 g/cm3; (17)Flash Point: 142.593 °C; (18)Enthalpy of Vaporization: 58.402 kJ/mol; (19)Boiling Point: 312.165 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1cc([nH]c1)CC(=O)O
2.InChI: InChI=1/C6H7NO2/c8-6(9)4-5-2-1-3-7-5/h1-3,7H,4H2,(H,8,9)
3.InChIKey: GVUHUYQEAGMUNJ-UHFFFAOYAD