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| CAS No.: | 2001-96-9 |
|---|---|
| Name: | 4-NITROPHENYL-BETA-D-XYLOPYRANOSIDE |
| Molecular Structure: | |
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| Formula: | C11H13NO7 |
| Molecular Weight: | 271.227 |
| Synonyms: | Xylopyranoside,p-nitrophenyl (7CI);Xylopyranoside, p-nitrophenyl, β-D- (8CI);4-Nitrophenyl β-D-xylopyranoside;NSC 371094;p-Nitrophenol β-D-xyloside;p-Nitrophenyl β-D-xylopyranoside;p-Nitrophenyl β-D-xyloside;p-Nitrophenyl β-xylopyranoside; |
| EINECS: | 217-897-1 |
| Density: | 1.597 g/cm3 |
| Melting Point: | 160 °C |
| Boiling Point: | 523.2 °C at 760 mmHg |
| Flash Point: | 270.2 °C |
| Appearance: | off-white to pale yellow solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 124.97000 |
| LogP: | -0.06420 |
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Specification
The β-D-Xylopyranoside, 4-nitrophenyl, with the CAS registry number 2001-96-9, is also known as 4-Nitrophenyl β-D-xylopyranoside. It belongs to the product categories of Substrates; Biochemistry; Glycosides; Sugars; Xylose; Carbohydrates & Derivatives. Its EINECS registry number is 217-897-1. This chemical's molecular formula is C11H13NO7 and molecular weight is 271.22. What's more, its IUPAC name is called (2S,3R,4S,5R)-2-(4-Nitrophenoxy)oxane-3,4,5-triol. It is off-white to pale yellow solid and it should be kept at -20 °C.
Physical properties about β-D-Xylopyranoside, 4-nitrophenyl are: (1) ACD/LogP: 0.68; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.68; (4) ACD/LogD (pH 7.4): 0.68; (5) ACD/BCF (pH 5.5): 1.93; (6) ACD/BCF (pH 7.4): 1.93; (7) ACD/KOC (pH 5.5): 55.65; (8) ACD/KOC (pH 7.4): 55.65; (9) #H bond acceptors: 8; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 91.97 Å2; (13) Index of Refraction: 1.654; (14) Molar Refractivity: 62.27 cm3; (15) Molar Volume: 169.7 cm3; (16) Surface Tension: 70.2 dyne/cm; (17) Density: 1.597 g/cm3; (18) Flash Point: 270.2 °C; (19) Enthalpy of Vaporization: 83.89 kJ/mol; (20) Boiling Point: 523.2 °C at 760 mmHg; (21) Vapour Pressure: 8.94E-12 mmHg at 25 °C; (22) Melting Point: 160 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2ccc(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)cc2
(2) InChI: InChI=1/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1
(3) InChIKey: MLJYKRYCCUGBBV-YTWAJWBKBF