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9,10-Anthracenedione,1,4-bis[(2-hydroxyethyl)amino]- (4471-41-4)

Identification
Name:9,10-Anthracenedione,1,4-bis[(2-hydroxyethyl)amino]-
Synonyms:Anthraquinone,1,4-bis[(2-hydroxyethyl)amino]- (6CI,7CI,8CI);1,4-Bis(b-hydroxyethylamino)anthraquinone;1,4-Bis[(2-hydroxyethyl)amino]anthraquinone;Acetoquinone Blue BF;C.I. 61545;C.I. Disperse Blue 23;Celliton Fast Blue BF;NSC 128428;Nyloquinone Blue NP;Serisol Brilliant Blue 2B;
CAS:4471-41-4
EINECS: 224-743-7
Molecular Formula: C18H18N2O4
Molecular Weight: 326.34652
InChI: InChI=1/C18H18N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,19-22H,7-10H2
Molecular Structure: (C18H18N2O4) Anthraquinone,1,4-bis[(2-hydroxyethyl)amino]- (6CI,7CI,8CI);1,4-Bis(b-hydroxyethylamino)anthraquinon...
Properties
Flash Point: 350.4°C
Boiling Point: 655.8°Cat760mmHg
Density:1.444g/cm3
Refractive index:1.73
Specification:

The 1,4-Bis[(2-hydroxyethyl)amino]anthraquinone, with the cas registry number 4471-41-4, has the systematic name and IUPAC name of 1,4-bis[(2-hydroxyethyl)amino]anthracene-9,10-dione. And the molecular formula of the chemical is C18H18N2O4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): 0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.86; (8)ACD/KOC (pH 7.4): 30.09; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 90.22 cm3; (15)Molar Volume: 226 cm3; (16)Polarizability: 35.76×10-24cm3; (17)Surface Tension: 82.9 dyne/cm; (18)Density: 1.444 g/cm3; (19)Flash Point: 350.4 °C; (20)Enthalpy of Vaporization: 101.48 kJ/mol; (21)Boiling Point: 655.8 °C at 760 mmHg; (22)Vapour Pressure: 4.28E-18 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2c1ccccc1C(=O)c3c2c(ccc3NCCO)NCCO
(2)InChI: InChI=1/C18H18N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,19-22H,7-10H2
(3)InChIKey: PAZPNGYXNBABCM-UHFFFAOYAR

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 5gm/kg (5000mg/kg) KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION Journal of the Society of Cosmetic Chemists. Vol. 23, Pg. 259, 1972.

Flash Point: 350.4°C
Safety Data
 

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