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9,10-Anthracenedione,1,2,4-trihydroxy-(CAS No. 81-54-9)

9,10-Anthracenedione,1,2,4-trihydroxy- C14H8O5 (cas 81-54-9) Molecular Structure

81-54-9 Structure

Identification and Related Records

【Name】
9,10-Anthracenedione,1,2,4-trihydroxy-
【Iupac name】
1,2,4-trihydroxyanthracene-9,10-dione
【CAS Registry number】
81-54-9
【Synonyms】
Anthraquinone,1,2,4-trihydroxy- (7CI,8CI)
Purpurin (6CI)
1,2,4-Trihydroxy-9,10-anthraquinone
1,2,4-Trihydroxyanthraquinone
C.I. 58205
C.I. 75410
Hydroxylizaric acid
NSC 10447
Purpurin (dye)
Purpurine
SmokeBrown G
Verantin
【EINECS(EC#)】
201-359-8
【Molecular Formula】
C14H8 O5 (Products with the same molecular formula)
【Molecular Weight】
256.22
【Inchi】
InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
【InChIKey】
BBNQQADTFFCFGB-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
【MOL File】
81-54-9.mol

Chemical and Physical Properties

【Density】
1.659 g/cm3
【Melting Point】
253-256 °C(lit.)
【Boiling Point】
525.1 °C at 760 mmHg
【Refractive Index】
1.772
【Flash Point】
113 °C
【Computed Properties】
Molecular Weight:256.21032 [g/mol]
Molecular Formula:C14H8O5
XLogP3-AA:2.9
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:0
Tautomer Count:30
Exact Mass:256.037173
MonoIsotopic Mass:256.037173
Topological Polar Surface Area:94.8
Heavy Atom Count:19
Formal Charge:0
Complexity:407
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:3
Feature 3D Ring Count:3
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
Mutation data reported. An eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
【Safety】

Mutation data reported. An eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes.Safety information of 1,2,4-Trihydroxy-9,10-anthraquinone (81-54-9):
Hazard Codes  Xi,C,F
Risk Statements 
36/37/38  Irritating to eyes, respiratory system and skin
34  Causes burns
11  Highly Flammable
Safety Statements 
26  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
45  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39  Wear suitable protective clothing, gloves and eye/face protection
16  Keep away from sources of ignition - No smoking
WGK Germany  3
RTECS  CB8200000

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