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| CAS No.: | 141846-57-3 |
|---|---|
| Name: | ALPHA-L-ERYTHRO-PENTOFURANOSYL CHLORIDE-2-DEOXY-BIS(4-METHYL BENZOATE) |
| Article Data: | 17 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C21H21ClO5 |
| Molecular Weight: | 388.848 |
| Synonyms: | a-L-erythro-Pentofuranosylchloride, 2-deoxy-, bis(4-methylbenzoate) (9CI);2-Deoxy-3,5-di-O-p-toluoyl-L-ribofuranosyl chloride; |
| Density: | 1.283 g/cm3 |
| Melting Point: | 117-119°C |
| Boiling Point: | 518.414 °C at 760 mmHg |
| Flash Point: | 185.58 °C |
| Appearance: | White Solid |
| PSA: | 61.83000 |
| LogP: | 4.03960 |
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Specification
The 2-Deoxy-3,5-di-O-p-toluoyl-L-ribofuranosyl chloride with the cas number 141846-57-3 is also called a-L-erythro-Pentofuranosylchloride, 2-deoxy-, 3,5-bis(4-methylbenzoate). The systematic name is 2-deoxy-3,5-bis-O-[(4-methylphenyl)carbonyl]-L-erythro-pentofuranosyl chloride. Its molecular formula is C21H21ClO5. This chemical belongs to the following product categories: (1)13C & 2H Sugars; (2)Carbohydrates & Derivatives.
The properties of the chemical are: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 5523; (6)ACD/BCF (pH 7.4): 5523; (7)ACD/KOC (pH 5.5): 16606; (8)ACD/KOC (pH 7.4): 16606; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 101.305 cm3; (15)Molar Volume: 302.954 cm3; (16)Polarizability: 40.16×10-24cm3; (17)Surface Tension: 50.895 dyne/cm; (18)Enthalpy of Vaporization: 79.094 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]1[C@@H](OC(Cl)C1)COC(=O)c2ccc(cc2)C)c3ccc(cc3)C
(2)InChI: InChI=1/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?/m1/s1
(3)InChIKey: FJHSYOMVMMNQJQ-YTYFACEEBW