Benzoicacid, 4-(1-pyrrolidinyl)-, methyl ester supplier

Name
METHYL 4-PYRROLIDIN-1-YLBENZOATE
EINECS
CAS No. 129414-26-2
Article Data21
CAS DataBase
Density 1.128g/cm³
Solubility
Melting Point 141 °C
Formula C₁₂H₁₅NO₂
Boiling Point 338.9 °C at 760 mmHg
Molecular Weight 205.257
Flash Point 135.9 °C
Transport Information
Appearance
Safety
Risk Codes Harmful:;
Molecular Structure
Hazard Symbols
Synonyms Methyl4-pyrrolidinobenzoate;
PSA 29.54000
LogP 2.13840

Benzoicacid, 4-(1-pyrrolidinyl)-, methyl ester Specification

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

Product Name

METHYL 4-PYRROLIDIN-1-YLBENZOATE

Benzoicacid, 4-(1-pyrrolidinyl)-, methyl ester Specification

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