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Benzoic acid,4-(1-pyrrolidinyl)-

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Name

Benzoic acid,4-(1-pyrrolidinyl)-

EINECS N/A
CAS No. 22090-27-3 Density 1.221g/cm3
PSA 40.54000 LogP 2.05000
Solubility N/A Melting Point 262-296 °C (D)
Formula C11H13NO2 Boiling Point 376.9 °C at 760 mmHg
Molecular Weight 191.23 Flash Point 181.8 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 22090-27-3 (4-(1-PYRROLIDINYL)BENZOIC ACID) Hazard Symbols Xi
Synonyms

Benzoicacid, p-1-pyrrolidinyl- (7CI,8CI);4-(Pyrrolidin-1-yl)benzoic acid;4-Pyrrolidinobenzoic acid;

Article Data 3

Benzoic acid,4-(1-pyrrolidinyl)- 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

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