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68427-35-0

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Basic Information
CAS No.: 68427-35-0
Name: FLUORESCENT YELLOW AA223
Molecular Structure:
Molecular Structure of 68427-35-0 (FLUORESCENT YELLOW AA223)
Formula: C20H19N3O5S
Molecular Weight: 413.45
Synonyms: SOLVENT YELLOW 172;2-[7-(diethylamino)-2-oxo-2h-1-benzopyran-3-yl]-5-benzoxazolesulfonamid;2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-5-Benzoxazolesulfonamide;3-[5-(Aminosulfonyl)benzoxazolyl-2]-7-(diethylamino)coumarin;FLUORESCENT YELLOW AA223;2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]benzoxazole-5-sulphonamide;5-Benzoxazolesulfonamide, 2-7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl-;C.I. Solvent Yellow 135
EINECS: 270-393-3
Density: 1.428 g/cm3
Melting Point: 298-299 °C(Solv: N,N-dimethylformamide (68-12-2))
Boiling Point: 690.4 °C at 760 mmHg
Flash Point: 371.3 °C
Solubility: 6.1μg/L at 20℃
PSA: 128.02000
LogP: 4.87590
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Specification

This chemical is called 5-Benzoxazolesulfonamide,2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-, and its systematic name is 2-[7-(Diethylamino)-2-oxo-2H-chromen-3-yl]-1,3-benzoxazole-5-sulfonamide. With the molecular formula of C20H19N3O5S, its molecular weight is 413.45. The CAS registry number of the chemical is 68427-35-0. 

Other characteristics of 5-Benzoxazolesulfonamide,2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]- can be summarised as followings: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.59; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 313.35; (6)ACD/BCF (pH 7.4): 311.4; (7)ACD/KOC (pH 5.5): 2128.19; (8)ACD/KOC (pH 7.4): 2114.98; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 101.33 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 107.51 cm3; (15)Molar Volume: 289.3 cm3; (16)Polarizability: 42.62×10-24cm3; (17)Surface Tension: 65.7 dyne/cm; (18)Density: 1.428 g/cm3; (19)Flash Point: 371.3 °C; (20)Enthalpy of Vaporization: 101.18 kJ/mol; (21)Boiling Point: 690.4 °C at 760 mmHg; (22)Vapour Pressure: 6.57E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(N)c1cc2nc(oc2cc1)C\3=C\c4c(OC/3=O)cc(cc4)N(CC)CC
2.InChI: InChI=1/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)
3.InChIKey: SDUIURJVOCHJCO-UHFFFAOYAB
4.Std. InChI: InChI=1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)
5.Std. InChIKey: SDUIURJVOCHJCO-UHFFFAOYSA-N