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69594-75-8

Basic Information
CAS No.: 69594-75-8
Name: 6-BROMO-2-NAPHTHYL-BETA-D-XYLOPYRANOSIDE
Molecular Structure:
Molecular Structure of 69594-75-8 (6-BROMO-2-NAPHTHYL-BETA-D-XYLOPYRANOSIDE)
Formula: C15H15BrO5
Molecular Weight: 355.185
Synonyms: 6-Bromonaphthalen-2-yl β-D-xylopyranoside;(2S,4S,3R,5R)-2-(6-Bromo(2-naphthyloxy))-2H-3,4,5,6-tetrahydropyran-3,4,5-triol;
EINECS: 274-053-5
Density: 1.705 g/cm3
Melting Point: 190 °C
Boiling Point: 553.9 °C at 760 mmHg
Flash Point: 288.8 °C
Solubility: Soluble in water and acetone
PSA: 79.15000
LogP: 1.42010
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Specification

The b-D-Xylopyranoside,6-bromo-2-naphthalenyl (9CI), with the CAS registry number 69594-75-8, is also known as 6-Bromonaphthalen-2-yl β-D-xylopyranoside. Its EINECS registry number is 274-053-5. This chemical's molecular formula is C15H15BrO5 and molecular weight is 355.1806. What's more, its IUPAC name is (2S,3R,4S,5R)-2-(6-Bromonaphthalen-2-yl)oxyoxane-3,4,5-triol.

Physical properties about b-D-Xylopyranoside,6-bromo-2-naphthalenyl (9CI) are: (1) ACD/LogP: 2.78; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.78; (4) ACD/LogD (pH 7.4): 2.78; (5) ACD/BCF (pH 5.5): 76.8; (6) ACD/BCF (pH 7.4): 76.8; (7) ACD/KOC (pH 5.5): 778.28; (8) ACD/KOC (pH 7.4): 778.27; (9) #H bond acceptors: 5; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 46.15 Å2; (13) Index of Refraction: 1.708; (14) Molar Refractivity: 81.26 cm3; (15) Molar Volume: 208.2 cm3; (16) Polarizability: 32.21×10-24 cm3; (17) Surface Tension: 64.6 dyne/cm; (18) Density: 1.705 g/cm3; (19) Flash Point: 288.8 °C; (20) Enthalpy of Vaporization: 87.85 kJ/mol; (21) Boiling Point: 553.9 °C at 760 mmHg; (22) Vapour Pressure: 4.18E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc3ccc2cc(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)ccc2c3
(2) InChI: InChI=1/C15H15BrO5/c16-10-3-1-9-6-11(4-2-8(9)5-10)21-15-14(19)13(18)12(17)7-20-15/h1-6,12-15,17-19H,7H2/t12-,13+,14-,15+/m1/s1
(3) InChIKey: WHFCYXMRDUCMTI-BARDWOONBW