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26850-12-4

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Basic Information
CAS No.: 26850-12-4
Name: 2-[N-(2-acetoxyethyl)-4-chloro-2-nitro-5-[2-(propionamido)anilino]anilino]ethyl acetate
Molecular Structure:
Molecular Structure of 26850-12-4 (2-[N-(2-acetoxyethyl)-4-chloro-2-nitro-5-[2-(propionamido)anilino]anilino]ethyl acetate)
Formula: C23H26ClN5O7
Molecular Weight: 345.978
Synonyms: Propanamide,N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[(2-chloro-4-nitrophenyl)azo]phenyl]-(9CI);C.I. 11338;C.I. Disperse Red 167;Disperse Red 167;Disperse Red S2GFL;Disperse Rubine 3BLS-CF;Disperse Rubine S 2GF;Disperse Rubine S 2GFL;Foron Rubine S 2GFL;Magnacron Rubine;Samaron Red HBSL;Synten Red P 3BL;Tersetile Rubine FBL;Tulasteron Fast Red B-C;2-[N-(2-acetoxyethyl)-4-chloro-2-nitro-5-[2-(propionamido)anilino]anilino]ethyl acetate;
EINECS: 248-050-4
Density: 1.34 g/cm3
Boiling Point: 713.2 °C at 760 mmHg
Flash Point: 385.1 °C
PSA: 142.79000
LogP: 4.94210
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Specification

The Propanamide,N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]- is an organic compound with the formula C23H26ClN5O7. The IUPAC name of this chemical is 2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(propanoylamino)anilino]ethyl acetate. With the CAS registry number 26850-12-4 and EINECS 248-050-4, it is also named as Disperse Red 167. The other registry number is 61968-52-3 and the molecular weight is 519.93.

The other characteristics of Propanamide,N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]- can be summarized as: (1)ACD/LogP: 4.78; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.78; (4)#H bond acceptors: 12; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 14; (7)Polar Surface Area: 155.48 Å2; (8)Index of Refraction: 1.595; (9)Molar Refractivity: 131.6 cm3; (10)Molar Volume: 387.1 cm3; (11)Surface Tension: 50.7 dyne/cm; (12)Density: 1.34 g/cm3; (13)Flash Point: 385.1 °C; (14)Enthalpy of Vaporization: 104.26 kJ/mol; (15)Boiling Point: 713.2 °C at 760 mmHg; (16)Vapour Pressure: 3.45E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(ccc2N=Nc1ccc(cc1NC(=O)CC)N(CCOC(C)=O)CCOC(C)=O)N(=O)=O
(2)InChI: InChI=1S/C23H26ClN5O7/c1-4-23(32)25-22-14-17(28(9-11-35-15(2)30)10-12-36-16(3)31)5-8-21(22)27-26-20-7-6-18(29(33)34)13-19(20)24/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,32)
(3)InChIKey: ZDORFLXCSSFUIE-UHFFFAOYSA-N