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1,2-Benzanthraquinone

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Name

1,2-Benzanthraquinone

EINECS 219-693-8
CAS No. 2498-66-0 Density 1.336 g/cm3
PSA 34.14000 LogP 3.61520
Solubility <10 mg/L in water in water Melting Point 167-168ºC
Formula C18H10O2 Boiling Point 472.5 °C at 760 mmHg
Molecular Weight 258.276 Flash Point 175.5 °C
Transport Information N/A Appearance yellow to green crystalline powder
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2498-66-0 (1,2-BENZANTHRAQUINONE) Hazard Symbols IrritantXi
Synonyms

1,2-Benzanthraquinone;1,2-Benzo-9,10-anthraquinone;1,2-Benzoanthraquinone;Benz[a]anthra-7,12-quinone;Benz[a]anthracene-7,12-quinone;Benzanthracene-7,12-dione;Benzanthraquinone;C.I. 59000;NSC 7961;SiriusYellow G;

Article Data 71

1,2-Benzanthraquinone Specification

The CAS register number of 1,2-Benzanthraquinone is 2498-66-0. It also can be called as Benz(a)anthracene-7,12-quinone and the systematic name about this chemical is benzo[a]anthracene-7,12-dione. Its molecular formula is C18H10O2 and molecular weight is 258.27.

Physical properties about 1,2-Benzanthraquinone are: (1)ACD/LogP: 4.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.61; (4)ACD/LogD (pH 7.4): 4.61; (5)ACD/BCF (pH 5.5): 1894.04; (6)ACD/BCF (pH 7.4): 1894.04; (7)ACD/KOC (pH 5.5): 7718.84; (8)ACD/KOC (pH 7.4): 7718.84; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14Å2; (13)Index of Refraction: 1.722; (14)Molar Refractivity: 76.51 cm3; (15)Molar Volume: 193.1 cm3; (16)Surface Tension: 60.9 dyne/cm; (17)Density: 1.336 g/cm3; (18)Flash Point: 175.5 °C; (19)Enthalpy of Vaporization: 73.55 kJ/mol; (20)Boiling Point: 472.5 °C at 760 mmHg; (21)Vapour Pressure: 4.24E-09 mmHg at 25°C.

Uses of 1,2-Benzanthraquinone: It reacts with bromoacetic acid ethyl ester to get (7-hydroxy-12-oxo-7,12-dihydro-benzo[a]anthracen-7-yl)-acetic acid ethyl ester. This reaction needs solvent benzene. The reaction time is 12 hours. The yield is 86 %.



When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 

People can use the following data to convert to the molecule structure.
1.SMILES: O=C3c1c(ccc2c1cccc2)C(=O)c4c3cccc4
2.InChI: InChI=1/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H
3.InChIKey: LHMRXAIRPKSGDE-UHFFFAOYAS
4.Std. InChI: InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H

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