CAS No.1158-17-4,O-NITROPHENYL-1-THIO-BETA-D-GALACTOPYRANOSIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1158-17-4
Name:	O-NITROPHENYL-1-THIO-BETA-D-GALACTOPYRANOSIDE

Formula:	C₁₂H₁₅NO₇S
Molecular Weight:	317.32
Synonyms:	Galactopyranoside,o-nitrophenyl 1-thio- (7CI);Galactopyranoside, o-nitrophenyl 1-thio-, b-D- (8CI);2-Nitrophenyl-b-D-thiogalactopyranoside;Thio-o-nitrophenyl-b-D-galactopyranoside;o-Nitrophenyl 1-thio-b-D-galactoside;o-Nitrophenyl b-D-thiogalactoside;
EINECS:	214-593-0
Density:	1.63g/cm³
Melting Point:	196-203 °C
Boiling Point:	572.1 °C at 760 mmHg
Flash Point:	299.8 °C
Appearance:	white to light yellow crystal powde
Safety:	24/25
PSA:	161.27000
LogP:	0.01000

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Specification

The 2-Nitrophenyl beta-D-thiogalactopyranoside with the cas number 1158-17-4 is also called b-D-Galactopyranoside,2-nitrophenyl 1-thio-. The IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol. Its EINECS registry number is 214-593-0. The molecular formula is C₁₂H₁₅NO₇S.

The properties of the chemical are: (1)ACD/LogP: -0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.63; (4)ACD/LogD (pH 7.4): -0.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.81; (8)ACD/KOC (pH 7.4): 10.81; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 117.27 Å²; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 74.31 cm³; (15)Molar Volume: 194.6 cm³; (16)Polarizability: 29.45×10^-24cm³; (17)Surface Tension: 91.5 dyne/cm; (18)Enthalpy of Vaporization: 90.23 kJ/mol; (19)Vapour Pressure: 6.26×10^-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2c(S[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)cccc2
(2)InChI: InChI=1/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12+/m1/s1
(3)InChIKey: SZAOZNVCHHBUDZ-RUXWNWLUBF