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2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate

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Name

2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate

EINECS N/A
CAS No. 14152-97-7 Density 1.4 g/cm3
PSA 158.88000 LogP 0.17230
Solubility N/A Melting Point 114-116 °C(lit.)
Formula C15H19NO9S Boiling Point 469.7 °C at 760 mmHg
Molecular Weight 389.383 Flash Point 237.8 °C
Transport Information 2810 Appearance N/A
Safety 22-26-36-45 Risk Codes 36/37/38-42
Molecular Structure Molecular Structure of 14152-97-7 (2,3,4,6-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSYL ISOTHIOCYANATE) Hazard Symbols HarmfulXn
Synonyms

2,3,4,6-Tetra-O-acetyl-b-D-glucopyranosyl isothiocyanate;GITC;NSC 224452;U 30213;

Article Data 1

2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate Specification

The 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate, with the CAS registry number 14152-97-7, is also known as beta-D-Glucopyranosylamine, N-carbonothioyl-, 2,3,4,6-tetraacetate. It belongs to the product categories of Pharmacetical; Amino Group Labeling Reagents for HPLC; Analytical Chemistry; Biochemistry; e.e. Determination (HPLC Labeling Reagents); Enantiomer Excess & Absolute Configuration Determination; Glucose; Glycosides; HPLC Labeling Reagents; O-Substituted Sugars; Sugars; UV Detection (HPLC Labeling Reagents); Carbohydrates. This chemical's molecular formula is C15H19NO9S and formula weight is 389.38. What's more, its IUPAC name is called [(2R,3R,4S,5R,6R)-3,4,5-Triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate.

Physical properties about this chemical are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.28; (6)ACD/BCF (pH 7.4): 42.28; (7)ACD/KOC (pH 5.5): 507.71; (8)ACD/KOC (pH 7.4): 507.71; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 158.88 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 89.11 cm3; (15)Molar Volume: 277 cm3; (16)Surface Tension: 44.5 dyne/cm; (17)Density: 1.4 g/cm3; (18)Flash Point: 237.8 °C; (19)Enthalpy of Vaporization: 73.21 kJ/mol; (20)Boiling Point: 469.7 °C at 760 mmHg; (21)Vapour Pressure: 5.4E-09 mmHg at 25°C; (22)Melting Point: 114-116 °C(lit.).

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It may irritate to eyes, respiratory system and skin and may cause sensitisation by inhalation. You should avoid breathe its dust. In case of contact with eyes, you must rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)OCC1C(C(C(C(O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C;
(2)Isomeric SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C;
(3)InChI: InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1;
(4)InChIKey: WOWNQYXIQWQJRJ-UXXRCYHCSA-N.

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