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81-52-7

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Basic Information
CAS No.: 81-52-7
Name: 2-bromo-1,4-dihydroxyanthraquinone
Article Data: 10
Molecular Structure:
Molecular Structure of 81-52-7 (2-bromo-1,4-dihydroxyanthraquinone)
Formula: C14H7BrO4
Molecular Weight: 319.111
Synonyms: Anthraquinone,2-bromo-1,4-dihydroxy- (6CI,8CI);1,4-Dihydroxy-2-bromoanthraquinone;2-Bromo-1,4-dihydroxyanthraquinone;2-Bromoquinizarin;2-Bromo-1,4-dihydroxyanthracene-9,10-dione;2-Bromo-1,4-dihydroxy-9,10-anthraquinone;
EINECS: 201-357-7
Density: 1.854 g/cm3
Boiling Point: 484.4 °C at 760 mmHg
Flash Point: 246.7 °C
PSA: 74.60000
LogP: 2.63570
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Specification

The 9,10-Anthracenedione,2-bromo-1,4-dihydroxy-, with the CAS registry number 81-52-7, is also known as 2-Bromo-1,4-dihydroxyanthraquinone. This chemical's molecular formula is C14H7BrO4 and molecular weight is 319.11. What's more, its systematic name is 2-Bromo-1,4-dihydroxyanthracene-9,10-dione and its EINECS number is 201-357-7.

Physical properties of 9,10-Anthracenedione,2-bromo-1,4-dihydroxy- are: (1)ACD/LogP: 5.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.75; (4)ACD/LogD (pH 7.4): 4.48; (5)ACD/BCF (pH 5.5): 13139; (6)ACD/BCF (pH 7.4): 710.71; (7)ACD/KOC (pH 5.5): 29269.86; (8)ACD/KOC (pH 7.4): 1583.26; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.75; (14)Molar Refractivity: 70.12 cm3; (15)Molar Volume: 172.1 cm3; (16)Polarizability: 27.79×10-24 cm3; (17)Surface Tension: 81 dyne/cm; (18)Density: 1.854 g/cm3; (19)Flash Point: 246.7 °C; (20)Enthalpy of Vaporization: 77.82 kJ/mol; (21)Boiling Point: 484.4 °C at 760 mmHg; (22)Vapour Pressure: 5.24E-10 mmHg at 25°C.

Uses of 9,10-Anthracenedione,2-bromo-1,4-dihydroxy-: it can be used to produce 1,4-dihydroxy-2-p-toluidino-anthraquinone at the temperature of 160 °C. It will need reagent copper acetate and after the reaction time of 2 hours, the yield is about 75%.

9,10-Anthracenedione,2-bromo-1,4-dihydroxy- can be used to produce 1,4-dihydroxy-2-p-toluidino-anthraquinone at the temperature of 160 °C

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)O
(2)InChI: InChI=1S/C14H7BrO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H
(3)InChIKey: BPUAQNKWCBCCAA-UHFFFAOYSA-N