Basic Information | Post buying leads | Suppliers |
Name |
(3S,4R)-4-(2,5-Dichlorophenyl)pyrrolidine-3-carboxylic acid |
EINECS | N/A |
CAS No. | 1049978-45-1 | Density | 1.405 g/cm3 |
PSA | 49.33000 | LogP | 2.70980 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H11Cl2NO2 | Boiling Point | 404.5 °C at 760 mmHg |
Molecular Weight | 260.12 | Flash Point | 198.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(3S,4R)-4-(2,5-Dichlorophenyl)pyrrolidine-3-carboxylic acid; |
The CAS register number of (3S,4R)-4-(2,5-Dichlorophenyl)pyrrolidine-3-carboxylic acid is 1049978-45-1. It also can be called as 3-pyrrolidinecarboxylic acid, 4-(2,5-dichlorophenyl)-, (3S,4R)- and the systematic name about this chemical is (3S,4R)-4-(2,5-dichlorophenyl)pyrrolidine-3-carboxylic acid. The molecular formula about this chemical is C11H11Cl2NO2 and molecular weight is 260.12.
Physical properties about (3S,4R)-4-(2,5-Dichlorophenyl)pyrrolidine-3-carboxylic acid are: (1)ACD/LogP: 2.24; (2)ACD/LogD (pH 5.5): -0.26; (3)ACD/LogD (pH 7.4): -0.26; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.24; (7)ACD/KOC (pH 7.4): 1.24; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 29.54Å2; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 62.13 cm3; (14)Molar Volume: 185 cm3; (15)Polarizability: 24.63x10-24cm3; (16)Surface Tension: 51.2 dyne/cm; (17)Enthalpy of Vaporization: 69.17 kJ/mol; (18)Boiling Point: 404.5 °C at 760 mmHg; (19)Vapour Pressure: 2.87E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2[C@H](c1c(Cl)ccc(Cl)c1)CNC2
(2)InChI: InChI=1/C11H11Cl2NO2/c12-6-1-2-10(13)7(3-6)8-4-14-5-9(8)11(15)16/h1-3,8-9,14H,4-5H2,(H,15,16)/t8-,9+/m0/s1
(3)InChIKey: VKDXYQPZUWSCKU-DTWKUNHWBP
(4)Std. InChI: InChI=1S/C11H11Cl2NO2/c12-6-1-2-10(13)7(3-6)8-4-14-5-9(8)11(15)16/h1-3,8-9,14H,4-5H2,(H,15,16)/t8-,9+/m0/s1
(5)Std. InChIKey: VKDXYQPZUWSCKU-DTWKUNHWSA-N