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CAS No.: | 18721-38-5 |
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Name: | 1-ACETYL-4-HYDROXY-2,5-DIHYDRO-1H-PYRROLE-3-CARBONITRILE |
Molecular Structure: | |
Formula: | C7H8N2O2 |
Molecular Weight: | 152.153 |
Synonyms: | 3-Pyrroline-3-carbonitrile,1-acetyl-4-hydroxy- (8CI); |
Density: | 1.334 g/cm3 |
Boiling Point: | 372.843 °C at 760 mmHg |
Flash Point: | 179.29 °C |
PSA: | 64.33000 |
LogP: | 0.12208 |
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The 1H-Pyrrole-3-carbonitrile,1-acetyl-2,5-dihydro-4-hydroxy-, with the CAS registry number 18721-38-5, has the molecular formula C7H8N2O2. Besides, its molecular weight is 152.15062. Its systematic name is called 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile.
Physical properties of 1H-Pyrrole-3-carbonitrile,1-acetyl-2,5-dihydro-4-hydroxy-: (1)ACD/LogP: 0.78; (2)ACD/LogD (pH 5.5): 0.783; (3)ACD/LogD (pH 7.4): 0.719; (4)ACD/BCF (pH 5.5): 2.315; (5)ACD/BCF (pH 7.4): 2.001; (6)ACD/KOC (pH 5.5): 63.439; (7)ACD/KOC (pH 7.4): 54.838; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 37.338 cm3; (13)Molar Volume: 114.073 cm3; (14)Surface Tension: 60.988 dyne/cm; (15)Density: 1.334 g/cm3; (16)Flash Point: 179.29 °C; (17)Enthalpy of Vaporization: 71.74 kJ/mol; (18)Boiling Point: 372.843 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)N1CC(=C(C1)O)C#N
(2)InChI: InChI=1/C7H8N2O2/c1-5(10)9-3-6(2-8)7(11)4-9/h11H,3-4H2,1H3
(3)InChIKey: BPSGAFXSNZOPFF-UHFFFAOYAW