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9,10-Anthracenedione,1,5-diaminochloro-4,8-dihydroxy-(CAS No. 12217-79-7)

9,10-Anthracenedione,1,5-diaminochloro-4,8-dihydroxy- C14H9ClN2O4 (cas 12217-79-7) Molecular Structure

12217-79-7 Structure

Identification and Related Records

【Name】
9,10-Anthracenedione,1,5-diaminochloro-4,8-dihydroxy-
【CAS Registry number】
12217-79-7
【Synonyms】
1,5-Dihydroxy-4,8-diaminochloroanthraquinone
【EINECS(EC#)】
235-401-1
【Molecular Formula】
C14H9ClN2O4 (Products with the same molecular formula)
【Molecular Weight】
304.69
【Inchi】
InChI=1/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2
【InChIKey】
SIRMWLMEYFPGAD-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3O)Cl)N)O
【MOL File】
12217-79-7.mol

Chemical and Physical Properties

【Appearance】
darkblue powder
【Density】
1.766 g/cm3
【Boiling Point】
671.6 °C at 760 mmHg
【Vapour】
1.18E-18mmHg at 25°C
【Refractive Index】
1.831
【Flash Point】
671.6 °C at 760 mmHg
【Water】
It is soluble in organic solvents such as ethanol, acetone and pyridine and so on
【Solubilities】
It is soluble in organic solvents such as ethanol, acetone and pyridine and so on
【Computed Properties】
Molecular Weight:304.68526 [g/mol]
Molecular Formula:C14H9ClN2O4
XLogP3-AA:2.5
H-Bond Donor:4
H-Bond Acceptor:6
Rotatable Bond Count:0
Tautomer Count:169
Exact Mass:304.025084
MonoIsotopic Mass:304.025084
Topological Polar Surface Area:127
Heavy Atom Count:21
Formal Charge:0
Complexity:474
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:4
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:0
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Specification】

The Disperse Blue 56 with the cas number 12217-79-7. It is also called 1,5-diamino-2-chloro-4,8-dihydroxyanthracene-9,10-dione, which is also it's IUPAC name, and it's system Names are (1)1,5-Diaminochloro-4,8-dihydroxyanthraquinone ; (2)9,10-Anthracenedione, 1,5-diaminochloro-4,8-dihydroxy- . And it belongs to the following product categories: (1)Dyes and Pigments; (2)Organics. It seems like blue powder. It is soluble in organic solvents such as ethanol, acetone and pyridine and so on. It shows a green-yellow light concentrated sulfuric acid, turns to be blue with red light when diluted. When encounter iron, it remains   unchanged, but has great changes when has great changes copper.

Physical properties about Disperse Blue 56 are: (1)ACD/LogP:  4.95  ; (2)# of Rule of 5 Violations:  1  ; (3)ACD/LogD (pH 5.5):  4.7  ; (4)ACD/LogD (pH 7.4):  2.55  ; (5)ACD/BCF (pH 5.5):  1925.16  ; (6)ACD/BCF (pH 7.4):  13.69  ; (7)ACD/KOC (pH 5.5):  6642.41  ; (8)ACD/KOC (pH 7.4):  47.24  ; (9)#H bond acceptors:  6  ; (10)#H bond donors:  6  ; (11)#Freely Rotating Bonds:  4  ; (12)Polar Surface Area:  59.08 Å2  ; (13)Index of Refraction:  1.831  ; (14)Molar Refractivity:  75.79 cm3  ; (15)Molar Volume:  172.4 cm3  ; (16)Polarizability:  30.04 ×10-24cm3  ; (17)Surface Tension:  109.8 dyne/cm  ; (18)Density:  1.766 g/cm3  ; (19)Flash Point:  360 °C  ; (20)Enthalpy of Vaporization:  102.23 kJ/mol  ; (21)Boiling Point:  671.6 °C at 760 mmHg  ; (22)Vapour Pressure:  1.18E-18 mmHg at 25°C
 
Preparation of Disperse Blue 56 :Anthracene ester, nitrification, phenoxyation (or methoxylation) the secondary methoxylation, hydrolysis, bromination, then with treatment to obtain Disperse Blue 56. The no mercury method includes phenoxyation (by phenol) and methoxylation (by carbinol): Raw material consumption (kg/t) anthraquinone (98%) 358, sodium sulfite (98%) 250 , phenols (98%) 400, sodium sulfide (industrial) 330, nitric acid (98%) 2640, boric acid (98%) 80 ,sulfuric acid (98%) 6000 ,caustic soda (100%) 820 , oleum (104.5%) 1280 , bromide (industrial) 108, potassium hydroxide (95%) 230, diffuser agent NNO 615 ,hydrochloric acid (31%)100.

Uses of Disperse Blue 56: It is used for dying and printing of terylene and it's blend fabric, nylon and acetate fiber. This product has high color fastness to light, medium sublimation fastness, better leveling dye and dark dyeing and enclothe force. And it is extensive main dye.

You can still convert the following datas into molecular structure :
(1).Smiles: Clc3c(N)c2c(C(=O)c1c(ccc(O)c1C2=O)N)c(O)c3
(2).InChI:InChI=1/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2

【Report】

Reported in EPA TSCA Inventory.

Supplier Location

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