CAS No.130405-40-2,(-)-Catechin gallate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	130405-40-2
Name:	(-)-Catechin gallate
Article Data:	14

Formula:	C₂₂H₁₈O₁₀
Molecular Weight:	442.379
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;
Density:	1.8 g/cm³
Melting Point:	248-251 °C (decomp)
Boiling Point:	861.7 °C at 760 mmHg
Flash Point:	305 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	177.14000
LogP:	2.52760

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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