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28990-85-4

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Basic Information
CAS No.: 28990-85-4
Name: L-PYROGLUTAMIC ACID PENTACHLOROPHENYL ESTER
Article Data: 2
Molecular Structure:
Molecular Structure of 28990-85-4 (L-PYROGLUTAMIC ACID PENTACHLOROPHENYL ESTER)
Formula: C11H6Cl5NO3
Molecular Weight: 377.439
Synonyms: DL-Proline, 5-oxo-, pentachlorophenyl ester;
EINECS: 249-360-2
Density: 1.683 g/cm3
Melting Point: 185-190°C
Boiling Point: 559.9 °C at 760 mmHg
Flash Point: 292.4 °C
PSA: 58.89000
LogP: 4.41350
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Specification

The L-Proline, 5-oxo-,pentachlorophenyl ester (9CI), with the CAS registry number of 28990-85-4, is also known as DL-Proline, 5-oxo-, pentachlorophenyl ester. It belongs to the product categories of Amino Acids; I - Z; Modified Amino Acids. Its EINECS registry number is 249-360-2. Its molecular formula is C11H6Cl5NO3 and molecular weight is 377.44. What's more, its IUPAC name is (2,3,4,5,6-Pentachlorophenyl) (2S)-5-oxopyrrolidine-2-carboxylate.

Physical properties about the L-Proline, 5-oxo-,pentachlorophenyl ester (9CI) are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 22.89; (6)ACD/BCF (pH 7.4): 22.89; (7)ACD/KOC (pH 5.5): 327.21; (8)ACD/KOC (pH 7.4): 327.21; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 77.22 cm3; (15)Molar Volume: 224.1 cm3; (16)Surface Tension: 57.4 dyne/cm; (17)Density: 1.683 g/cm3; (18)Flash Point: 292.4 °C; (19)Enthalpy of Vaporization: 84.23 kJ/mol; (20)Boiling Point: 559.9 °C at 760 mmHg; (21)Vapour Pressure: 1.45E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)[C@H]2NC(=O)CC2
(2) InChI: InChI=1/C11H6Cl5NO3/c12-5-6(13)8(15)10(9(16)7(5)14)20-11(19)3-1-2-4(18)17-3/h3H,1-2H2,(H,17,18)/t3-/m0/s1
(3) InChIKey: ZKGMBAZWQLUSMW-VKHMYHEABF