CAS No.100786-01-4,C.I. Natural Brown 3 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100786-01-4
Name:	C.I. Natural Brown 3

Formula:	C₁₅H₁₄O₆
Molecular Weight:	290.27
Synonyms:	Catechu;Gambier;Katha;(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-;C.I. Natural Brown 3;
Density:	1.593 g/cm³
Boiling Point:	630.4 °C at 760 mmHg
Flash Point:	335 °C

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Specification

The Catechin with CAS registry number of 100786-01-4 is also known as C.I. Natural Brown 3. The IUPAC name is (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol. It belongs to classification codes of Mutation data; Natural Product; Reproductive Effect. In addition, the formula is C₁₅H₁₄O₆ and the molecular weight is 290.27.

Physical properties about Catechin are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 1.39; (6)ACD/BCF (pH 7.4): 1.36; (7)ACD/KOC (pH 5.5): 44.03; (8)ACD/KOC (pH 7.4): 42.96; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.741; (13)Molar Refractivity: 73.59 cm³; (14)Molar Volume: 182.1 cm³; (15)Surface Tension: 88.1 dyne/cm; (16)Density: 1.593 g/cm³; (17)Flash Point: 335 °C; (18)Enthalpy of Vaporization: 98.01 kJ/mol; (19)Boiling Point: 630.4 °C at 760 mmHg; (20)Vapour Pressure: 9.29E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: Oc1ccc(cc1O)[C@H]3Oc2cc(O)cc(O)c2C[C@@H]3O
2. InChI: InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
3. InChIKey: PFTAWBLQPZVEMU-DZGCQCFKBX
4. Std. InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
5. Std. InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N