CAS No.22090-27-3,4-(1-PYRROLIDINYL)BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	22090-27-3
Name:	4-(1-PYRROLIDINYL)BENZOIC ACID
Article Data:	3

Formula:	C₁₁H₁₃NO₂
Molecular Weight:	191.23
Synonyms:	Benzoicacid, p-1-pyrrolidinyl- (7CI,8CI);4-(Pyrrolidin-1-yl)benzoic acid;4-Pyrrolidinobenzoic acid;
Density:	1.221g/cm³
Melting Point:	262-296 °C (D)
Boiling Point:	376.9 °C at 760 mmHg
Flash Point:	181.8 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	40.54000
LogP:	2.05000

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Specification

The Benzoic acid,4-(1-pyrrolidinyl)-, with CAS registry number 22090-27-3, has the systematic name of 4-pyrrolidin-1-ylbenzoic acid. This chemical belongs to the following product categories: (1)Acids and Derivatives; (2)Heterocycles; (3)Building Blocks; (4)Heterocyclic Building Blocks; (5)Pyrrolidines. And the chemical formula of this chemical is C₁₁H₁₃NO₂.

Physical properties of Benzoic acid,4-(1-pyrrolidinyl)-: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 5.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 73.09; (8)ACD/KOC (pH 7.4): 1.56; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 53.38 cm³; (15)Molar Volume: 156.4 cm³; (16)Polarizability: 21.16×10^-24cm³; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.221 g/cm³; (19)Flash Point: 181.8 °C; (20)Enthalpy of Vaporization: 65.89 kJ/mol; (21)Boiling Point: 376.9 °C at 760 mmHg; (22)Vapour Pressure: 2.37E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,4-(1-pyrrolidinyl)- irritates to eyes, respiratory system and skin. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)N2CCCC2
(2)InChI: InChI=1/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
(3)InChIKey: KPCBFFYRSJPCJH-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
(5)Std. InChIKey: KPCBFFYRSJPCJH-UHFFFAOYSA-N