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3251-92-1

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Basic Information
CAS No.: 3251-92-1
Name: 1-AMINO-2-BROMO-4-HYDROXY ANTHRAQUINONE
Molecular Structure:
Molecular Structure of 3251-92-1 (1-AMINO-2-BROMO-4-HYDROXY ANTHRAQUINONE)
Formula: C14H8BrNO3
Molecular Weight: 318.126
Synonyms: Anthraquinone,4-amino-2-bromo-1-hydroxy- (6CI,7CI,8CI);1-Amino-3-bromo-4-hydroxyanthraquinone;
Density: 1.81 g/cm3
Melting Point: 277-279 °C
Boiling Point: 547.7 °C at 760 mmHg
Flash Point: 285 °C
PSA: 80.39000
LogP: 3.09350
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Specification

This chemical is called 9,10-Anthracenedione,4-amino-2-bromo-1-hydroxy-, and its systematic name is 1-amino-2-bromo-4-hydroxyanthracene-9,10-dione. With the molecular formula of C14H8BrNO3, its molecular weight is 318.12. The CAS registry number of this chemical is 3251-92-1. 

Other characteristics of the 9,10-Anthracenedione,4-amino-2-bromo-1-hydroxy- can be summarised as followings: (1)ACD/LogP: 5.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.04; (4)ACD/LogD (pH 7.4): 4.07; (5)ACD/BCF (pH 5.5): 3879.84; (6)ACD/BCF (pH 7.4): 412.36; (7)ACD/KOC (pH 5.5): 12484.42; (8)ACD/KOC (pH 7.4): 1326.87; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.76; (14)Molar Refractivity: 72.47 cm3; (15)Molar Volume: 175.9 cm3; (16)Polarizability: 28.73×10-24cm3; (17)Surface Tension: 81.7 dyne/cm; (18)Density: 1.807 g/cm3; (19)Flash Point: 285 °C; (20)Enthalpy of Vaporization: 85.8 kJ/mol; (21)Boiling Point: 547.7 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C2c1ccccc1C(=O)c3c2c(c(Br)cc3O)N
2.InChI: InChI=1/C14H8BrNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2
3.InChIKey: MSSQDESMUMSQEN-UHFFFAOYAD
4.Std. InChI: InChI=1S/C14H8BrNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2
5.Std. InChIKey: MSSQDESMUMSQEN-UHFFFAOYSA-N