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