CAS No.72548-79-9,3-PYRROLIDIN-1-YL-BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	72548-79-9
Name:	3-PYRROLIDIN-1-YL-BENZOIC ACID
Article Data:	1

Formula:	C₁₁H₁₃NO₂
Molecular Weight:	191.23
Synonyms:	3-(1-Pyrrolidinyl)benzoicacid;
Density:	1.221 g/cm³
Melting Point:	215 °C
Boiling Point:	384.1 °C at 760 mmHg
Flash Point:	186.1 °C
Hazard Symbols:	Xi
Risk Codes:	41
Safety:	26-39
PSA:	40.54000
LogP:	2.05000

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Specification

This chemical is called Benzoic acid, 3-(1-pyrrolidinyl)-, and its systematic name is 3-(Pyrrolidin-1-yl)benzoic acid. With the molecular formula of C₁₁H₁₃NO₂, its molecular weight is 191.23. The CAS registry number of this chemical is 72548-79-9. Additionally, its product categories are Acids and Derivatives; Heterocycles.

Other characteristics of the Benzoic acid, 3-(1-pyrrolidinyl)- can be summarised as followings: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/BCF (pH 5.5): 1.01; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 14.39; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 29.54 Å²; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 53.38 cm³; (14)Molar Volume: 156.4 cm³; (15)Polarizability: 21.16×10^-24cm³; (16)Surface Tension: 52.4 dyne/cm; (17)Density: 1.221 g/cm³; (18)Flash Point: 186.1 °C; (19)Enthalpy of Vaporization: 66.73 kJ/mol; (20)Boiling Point: 384.1 °C at 760 mmHg; (21)Vapour Pressure: 1.39E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1cccc(c1)N2CCCC2
2.InChI: InChI=1/C11H13NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14)
3.InChIKey: HRVWGEKZONYEMK-UHFFFAOYAC