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Benzoic acid,3,4,5-trihydroxy-,(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester (130405-40-2)

Identification
Name:Benzoic acid,3,4,5-trihydroxy-,(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester
Synonyms:Benzoicacid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester, (2S-trans)-;(-)-Catechin 3-O-gallate;(-)-Catechin 3-gallate;(-)-Catechin gallate;(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl];benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester;
CAS:130405-40-2
Molecular Formula: C22H18O10
Molecular Weight: 442.37
InChI: InChI=1/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
Molecular Structure: (C22H18O10) Benzoicacid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-...
Properties
Density:1.8 g/cm3
Refractive index:1.825
Specification:

The (-)-Catechin gallate, with the CAS registry number 130405-40-2, has the systematic name of (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate. It belongs to the product category of Catechins & Tannins. And the molecular formula of the chemical is C22H18O10.

The characteristics of (-)-Catechin gallate are as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 10; (4)#H bond donors: 7; (5)#Freely Rotating Bonds: 11; (6)Polar Surface Area: 100.14 Å2; (7)Index of Refraction: 1.825; (8)Molar Refractivity: 106.9 cm3; (9)Molar Volume: 244.4 cm3; (10)Polarizability: 42.37×10-24cm3; (11)Surface Tension: 132 dyne/cm; (12)Density: 1.8 g/cm3; (13)Flash Point: 305 °C; (14)Enthalpy of Vaporization: 129.49 kJ/mol; (15)Boiling Point: 861.7 °C at 760 mmHg; (16)Vapour Pressure: 3.33E-31 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O[C@@H]2Cc3c(O[C@H]2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
(2)InChI: InChI=1/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
(3)InChIKey: LSHVYAFMTMFKBA-CTNGQTDRBS

Storage Temperature: 2-8°C
Safety Data
 

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