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CAS No.: | 132281-87-9 |
---|---|
Name: | 3-(2-ForMyl-4-Methyl-1H-pyrrol-3-yl)-propionic acid |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C9H11NO3 |
Molecular Weight: | 181.191 |
Synonyms: | LogP |
Density: | 1.297g/cm3 |
Boiling Point: | 379.4 °C at 760 mmHg |
Flash Point: | 183.3 °C |
PSA: | 70.16000 |
LogP: | 1.15280 |
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The 3-(2-Formyl-4-methyl-1H-pyrrol-3-yl)propionic acid, with CAS registry number 132281-87-9, has the systematic name of 3-(2-formyl-4-methyl-1H-pyrrol-3-yl)propanoic acid. Its molecular weight is 181.1885. And the chemical formula of this chemical is C9H11NO3.
Physical properties of 3-(2-Formyl-4-methyl-1H-pyrrol-3-yl)propionic acid: (1)ACD/LogP: 0.72; (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): 7.78; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 70.16 Å2; (11)Index of Refraction: 1.603; (12)Molar Refractivity: 48.01 cm3; (13)Molar Volume: 139.6 cm3; (14)Polarizability: 19.03×10-24cm3; (15)Surface Tension: 59.4 dyne/cm; (16)Density: 1.297 g/cm3; (17)Flash Point: 183.3 °C; (18)Enthalpy of Vaporization: 66.19 kJ/mol; (19)Boiling Point: 379.4 °C at 760 mmHg; (20)Vapour Pressure: 1.97E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cnc(C=O)c1CCC(O)=O
(2)InChI: InChI=1/C9H11NO3/c1-6-4-10-8(5-11)7(6)2-3-9(12)13/h4-5,10H,2-3H2,1H3,(H,12,13)
(3)InChIKey: NUGJBBOAUVVKHE-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C9H11NO3/c1-6-4-10-8(5-11)7(6)2-3-9(12)13/h4-5,10H,2-3H2,1H3,(H,12,13)
(5)Std. InChIKey: NUGJBBOAUVVKHE-UHFFFAOYSA-N