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CAS No.: | 129414-26-2 |
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Name: | METHYL 4-PYRROLIDIN-1-YLBENZOATE |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C12H15NO2 |
Molecular Weight: | 205.257 |
Synonyms: | Methyl4-pyrrolidinobenzoate; |
Density: | 1.128g/cm3 |
Melting Point: | 141 °C |
Boiling Point: | 338.9 °C at 760 mmHg |
Flash Point: | 135.9 °C |
Risk Codes: | Harmful:; "> Harmful:; |
PSA: | 29.54000 |
LogP: | 2.13840 |
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The Benzoicacid, 4-(1-pyrrolidinyl)-, methyl ester, with CAS registry number 129414-26-2, has the systematic name of methyl 4-pyrrolidin-1-ylbenzoate. Besides this, it is also called Methyl 4-(1-Pyrrolidinyl)benzenecarboxylate. And the chemical formula of this chemical is C12H15NO2.
Physical properties of Benzoicacid, 4-(1-pyrrolidinyl)-, methyl ester: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 29.54 Å2; (7)Index of Refraction: 1.553; (8)Molar Refractivity: 58.23 cm3; (9)Molar Volume: 181.8 cm3; (10)Polarizability: 23.08×10-24cm3; (11)Surface Tension: 42.5 dyne/cm; (12)Density: 1.128 g/cm3; (13)Flash Point: 135.9 °C; (14)Enthalpy of Vaporization: 58.23 kJ/mol; (15)Boiling Point: 338.9 °C at 760 mmHg; (16)Vapour Pressure: 9.5E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(cc1)N2CCCC2
(2)InChI: InChI=1/C12H15NO2/c1-15-12(14)10-4-6-11(7-5-10)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
(3)InChIKey: XNIVNLQKURGIAY-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12H15NO2/c1-15-12(14)10-4-6-11(7-5-10)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
(5)Std. InChIKey: XNIVNLQKURGIAY-UHFFFAOYSA-N