(3S,4R)-4-(3-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid supplier

Name
(3S,4R)-4-(3-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid
EINECS
CAS No. 1049978-65-5
Density 1.331g/cm³
Solubility
Melting Point
Formula C₁₂H₁₂F₃NO₂
Boiling Point 356.2 °C at 760 mmHg
Molecular Weight 259.22
Flash Point 169.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-pyrrolidinecarboxylic acid, 4-[3-(trifluoromethyl)phenyl]-, (3S,4R)-;
PSA 49.33000
LogP 2.42180

(3S,4R)-4-(3-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid Specification

The (3S,4R)-4-(3-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid, with cas registry number 1049978-65-5, has the systematic name of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid. And its IUPAC name is the same.

Physical properties about this chemical are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 57.32 cm³; (15)Molar Volume: 194.6 cm³; (16)Polarizability: 22.72×10^-24cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Enthalpy of Vaporization: 63.47 kJ/mol; (19)Vapour Pressure: 1.08E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2[C@H](c1cc(ccc1)C(F)(F)F)CNC2
(2)InChI: InChI=1/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1
(3)InChIKey: UMJACUAPLJFIAQ-VHSXEESVBL
(4)Std. InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1
(5)Std. InChIKey: UMJACUAPLJFIAQ-VHSXEESVSA-N

Product Name

(3S,4R)-4-(3-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid Specification

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