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20838-44-2

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Basic Information
CAS No.: 20838-44-2
Name: 3-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE
Article Data: 6
Molecular Structure:
Molecular Structure of 20838-44-2 (3-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE)
Formula: C12H15NO8
Molecular Weight: 301.253
Synonyms: Glucopyranoside,m-nitrophenyl, b-D-(8CI);3-Nitrophenyl b-D-glucopyranoside;3-Nitrophenyl b-D-glucoside;m-Nitrophenyl b-D-glucopyranoside;b-[m-Nitrophenyl]-D-glucopyranoside;
EINECS: 244-074-4
Density: 1.599g/cm3
Melting Point: 171-172 °C
Boiling Point: 573.5 °C at 760 mmHg
Flash Point: 300.6 °C
PSA: 145.20000
LogP: -0.70330
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Specification

The β-D-Glucopyranoside, 3-nitrophenyl, with CAS registry number 20838-44-2, has the systematic name of 3-nitrophenyl beta-D-glucopyranoside. Besides this, it is also called Meta-nitrophenyl-beta-d-glucopyranoside. And the chemical formula of this chemical is C12H15NO8. What's more, its EINECS is 244-074-4.

Physical properties of β-D-Glucopyranoside, 3-nitrophenyl: (1)ACD/LogP: -0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.51; (4)ACD/LogD (pH 7.4): -0.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.59; (8)ACD/KOC (pH 7.4): 12.59; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 101.2 Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 68.5 cm3; (15)Molar Volume: 188.3 cm3; (16)Polarizability: 27.15×10-24cm3; (17)Surface Tension: 74.1 dyne/cm; (18)Density: 1.599 g/cm3; (19)Flash Point: 300.6 °C; (20)Enthalpy of Vaporization: 90.41 kJ/mol; (21)Boiling Point: 573.5 °C at 760 mmHg; (22)Vapour Pressure: 5.41E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)ccc2
(2)InChI: InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
(3)InChIKey: VCCMGHVCRFMITI-RMPHRYRLBK
(4)Std. InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
(5)Std. InChIKey: VCCMGHVCRFMITI-RMPHRYRLSA-N