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Cromophtal Red G

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Name

Cromophtal Red G

EINECS 269-507-4
CAS No. 68259-05-2 Density 1.372 g/cm3
PSA N/A LogP N/A
Solubility 14.2μg/L at 20℃ Melting Point N/A
Formula C50H42Cl2N6O8 Boiling Point N/A
Molecular Weight 925.8099 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 68259-05-2 (bis(2-chloroethyl) 3,3'-[(2,5-dimethyl-p-phenylene)bis[iminocarbonyl(2-hydroxy-1,3-naphthylene)azo]]di-p-toluate) Hazard Symbols N/A
Synonyms

Benzoic acid, 3,3-((2,5-dimethyl-1,4-phenylene)bis(iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo))bis(4-methyl-, bis(2-chloroethyl) ester;C.I. Pigment Red 220;2-chloroethyl 2-[(2E)-2-[3-[[4-[[(4Z)-4-[[5-(2-chloroethoxycarbonyl)-2-methyl-phenyl]hydrazinylidene]-3-oxo-naphthalene-2-carbonyl]amino]-2,5-dimethyl-phenyl]carbamoyl]-2-oxo-naphthalen-1-ylidene]hydrazinyl]-3-methyl-benzoate;57971-99-0;Benzoic acid,3,3'-[(2,5-dimethyl-1,4-phenylene) bis[iminocarbonyl(2-hydroxy-3,1- naphthalenediyl)azo]]bis[4-methyl-,bis(2- chloroethyl) ester;Bis(2-chloroethyl) 3,3-((2,5-dimethyl-p-phenylene)bis(iminocarbonyl(2-hydroxy-1,3-naphthylene)azo))di-p-toluate;

 

Cromophtal Red G Specification

The Cromophtal Red G is an organic compound with the formula C50H42Cl2N6O8. The IUPAC name of this chemical is 2-chloroethyl 2-[(2Z)-2-[3-[[4-[[(4E)-4-[[5-(2-chloroethoxycarbonyl)-2-methylphenyl]hydrazinylidene]-3-oxonaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylbenzoate. With the CAS registry number 68259-05-2, it is also named as Bis(2-chloroethyl) 3,3'-((2,5-dimethyl-p-phenylene)bis(iminocarbonyl(2-hydroxy-1,3-naphthylene)azo))di-p-toluate.

Physical properties about Cromophtal Red G are: (1)ACD/LogP: 10.41; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 11; (4)ACD/LogD (pH 7.4): 11; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 14; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 193.72 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 249.824 cm3; (15)Molar Volume: 674.852 cm3; (16)Polarizability: 99.038×10-24cm3; (17)Surface Tension: 52.884 dyne/cm; (18)Density: 1.372 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCOC(=O)c1cc(c(cc1)C)N\N=C2/c7ccccc7\C=C(/C2=O)C(=O)Nc3c(cc(c(c3)C)NC(=O)/C6=C/c4c(cccc4)/C(=N/Nc5c(C(=O)OCCCl)cccc5C)C6=O)C
(2)InChI: InChI=1/C50H42Cl2N6O8/c1-27-16-17-33(49(63)65-20-18-51)26-41(27)55-57-43-34-13-7-5-11-31(34)24-37(45(43)59)47(61)53-39-22-30(4)40(23-29(39)3)54-48(62)38-25-32-12-6-8-14-35(32)44(46(38)60)58-56-42-28(2)10-9-15-36(42)50(64)66-21-19-52/h5-17,22-26,55-56H,18-21H2,1-4H3,(H,53,61)(H,54,62)/b57-43+,58-44-
(3)InChIKey: XTBJBXBNPQDSCC-JRDITHOPBA
(4)Std. InChI: InChI=1S/C50H42Cl2N6O8/c1-27-16-17-33(49(63)65-20-18-51)26-41(27)55-57-43-34-13-7-5-11-31(34)24-37(45(43)59)47(61)53-39-22-30(4)40(23-29(39)3)54-48(62)38-25-32-12-6-8-14-35(32)44(46(38)60)58-56-42-28(2)10-9-15-36(42)50(64)66-21-19-52/h5-17,22-26,55-56H,18-21H2,1-4H3,(H,53,61)(H,54,62)/b57-43+,58-44-
(5)Std. InChIKey: XTBJBXBNPQDSCC-JRDITHOPSA-N

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