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6537-80-0

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CAS No.: 6537-80-0
Name: Butanedioic acid,2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2R,3R)-
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 6537-80-0 (Butanedioic acid,2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2R,3R)-)
Formula: C22H18O12
Molecular Weight: 474.378
Synonyms: Butanedioicacid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)- (9CI);Butanedioic acid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-,[R-(R*,R*)]-;Tartaric acid, bis(3,4-dihydroxycinnamate) (6CI,8CI);Chicoricacid;Dicaffeoyltartaric acid;
EINECS: N/A
Density: 1.641g/cm3
Melting Point: 200~208℃
Boiling Point: 785 °C at 760 mmHg
Flash Point: 272.9 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: Xn
Risk Codes: 22-42/43
Safety: 22-36/37-45
Transport Information: N/A
PSA: 208.12000
LogP: 1.22840
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Specification

The Chicoric acid, with CAS registry number 6537-80-0, belongs to the following product category: Aromatic Phenols. Its systematic name and its IUPAC name are the same, which is (2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid. And the chemical formula of this chemical is C22H18O12.

Physical properties of Chicoric acid: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.94; (4)ACD/LogD (pH 7.4): -0.96; (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: 12; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 142.12 Å2; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 114.88 cm3; (15)Molar Volume: 288.9 cm3; (16)Polarizability: 45.54×10-24cm3; (17)Surface Tension: 92.1 dyne/cm; (18)Enthalpy of Vaporization: 119.79 kJ/mol; (19)Vapour Pressure: 5.86E-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c2cc(O)c(O)cc2)C(=O)O
(2)InChI: InChI=1/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
(3)InChIKey: YDDGKXBLOXEEMN-IABMMNSOBV
(4)Std. InChI: InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
(5)Std. InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N