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CAS No.: | 5044-27-9 |
---|---|
Name: | 1-(4-METHOXYPHENYL)-2,5-DIMETHYLPYRROLE |
Article Data: | 76 |
Molecular Structure: | |
Formula: | C13H15NO |
Molecular Weight: | 201.268 |
Synonyms: | Pyrrole,1-(p-methoxyphenyl)-2,5-dimethyl- (7CI,8CI);1-(4-Methoxyphenyl)-2,5-dimethylpyrrole;1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole;2,5-Dimethyl-1-(p-anisyl)pyrrole; |
Density: | 1 g/cm3 |
Boiling Point: | 316.1 °C at 760 mmHg |
Flash Point: | 145 °C |
Hazard Symbols: | Xi |
PSA: | 14.16000 |
LogP: | 3.10270 |
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The 1H-Pyrrole,1-(4-methoxyphenyl)-2,5-dimethyl-, with the CAS registry number 5044-27-9, has the systematic name of 1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole. It is a kind of irritant chemical, and the molecular formula of the chemical is C13H15NO.
The characteristics of 1H-Pyrrole,1-(4-methoxyphenyl)-2,5-dimethyl- are as followings: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 556.93; (6)ACD/BCF (pH 7.4): 556.93; (7)ACD/KOC (pH 5.5): 3213.99; (8)ACD/KOC (pH 7.4): 3213.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 14.16 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 62.14 cm3; (15)Molar Volume: 199.5 cm3; (16)Polarizability: 24.63×10-24cm3; (17)Surface Tension: 32.7 dyne/cm; (18)Density: 1 g/cm3; (19)Flash Point: 145 °C; (20)Enthalpy of Vaporization: 53.52 kJ/mol; (21)Boiling Point: 316.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000776 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1ccc(cc1)n2c(ccc2C)C)C
(2)InChI: InChI=1/C13H15NO/c1-10-4-5-11(2)14(10)12-6-8-13(15-3)9-7-12/h4-9H,1-3H3
(3)InChIKey: ZJXMRHDTQFPICU-UHFFFAOYAI