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9,10-Anthracenedione,1-chloro-(CAS No. 82-44-0)

9,10-Anthracenedione,1-chloro- C14H7ClO2 (cas 82-44-0) Molecular Structure

82-44-0 Structure

Identification and Related Records

【Name】
9,10-Anthracenedione,1-chloro-
【CAS Registry number】
82-44-0
【Synonyms】
Anthraquinone,1-chloro- (6CI,7CI,8CI)
1-Chloro-9,10-anthracenedione
1-Chloro-9,10-anthraquinone
1-Chloroanthraquinone
NSC 30428
NSC 5138
a-Chloroanthraquinone
a-Monochloroanthraquinone
【EINECS(EC#)】
201-421-4
【Molecular Formula】
C14H7ClO2 (Products with the same molecular formula)
【Molecular Weight】
242.66
【Inchi】
InChI=1/C14H7ClO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
【InChIKey】
BOCJQSFSGAZAPQ-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)Cl
【MOL File】
82-44-0.mol

Chemical and Physical Properties

【Appearance】
light yellow crystalline powder
【Density】
1.418 g/cm3
【Melting Point】
157-162℃
【Boiling Point】
425.7ºC at 760 mmHg
【Refractive Index】
1.6245 (172 C)
【Flash Point】
425.7ºC at 760 mmHg
【Water】
insoluble SOLVENT
【Solubilities】
insoluble SOLVENT
【Color/Form】
YELLOW NEEDLES FROM TOLUENE OR ALCOHOL
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29147090
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
MAX ABSORPTION (METHANOL): 253 NM (LOG E= 4.63); 266 NM (LOG E= 4.15); 333 NM (LOG E= 3.70); 415 NM (LOG E= 2.00)
SADTLER REFERENCE NUMBER: 2984 (IR, PRISM)
IR: 21039 (Sadtler Research Laboratories IR Grating Collection)
UV: 859 (Sadtler Research Laboratories Spectral Collection)
NMR: 182 (Sadtler Research Laboratories Spectral Collection)
MASS: 196 (Aldermaston, Eight Peak Index of Mass Spectra, UK)
【Computed Properties】
Molecular Weight:242.65718 [g/mol]
Molecular Formula:C14H7ClO2
XLogP3:4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:242.013457
MonoIsotopic Mass:242.013457
Topological Polar Surface Area:34.1
Heavy Atom Count:17
Formal Charge:0
Complexity:352
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 Ring Count:3
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
UN NO.
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Skin, Eye, and Respiratory Irritations】
A skin, eye irritant.
【Transport】
20kgs
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
【Protective Equipment and Clothing】
A skin, eye irritant.
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

REACTION OF 1-HYDROXYANTHRAQUINONE WITH PHOSPHORUS PENTACHLORIDE IN NITROBENZENE
1-Chloroanthraquinone is prepared from anthraquinone-1-sulfonic acid or from 1-nitro-anthraquinone. Purification by high temperature distillation.
1-Chloroanthraquinone is prepared from anthraquinone-1-sulfonic acid, sodium salt and sodium chlorate (sulfonate displacement).
U.S. Imports

(1972) 2.91X10+7 G (PRINCPL CUSTMS DISTS)
(1975) 7.09X10+6 G
U.S. Production

(1972) 5.17X10+7 G
(1975) GREATER THAN 4.54X10+5 G (EST)
【Usage】

Chemical intermediate for the dyes disperse red 9, vat brown 1, vat orange 11.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: An estimated Koc value of 3500(1,SRC), based on an estimated log Kow of 3.99(2,SRC) suggests that 1-chloroanthraquinone will have only slight mobility in soil(SRC), based upon a recommended classification scheme(3). Under reducing conditions, this compound has been shown to form the chloroanthrone with measured half-lives of
AQUATIC FATE: Based upon an estimated Koc value of 3500(SRC) from an estimated log Kow(2,SRC), 1-chloroanthraquinone may adsorb to suspended solids and sediments(SRC) based upon a recommended classification scheme(1). In anoxic sediments, 1-chloroanthraquinone has been shown to quickly reduce resulting in the formation of an unspecified chloroanthrone(4). Half-lives of
ATMOSPHERIC FATE: Based on an estimated vapor pressure value of 8.74X10-7 mm Hg at 25 deg C(1,SRC), 1-chloroanthraquinone will exist in both the vapor phase and the particulate phase in the ambient atmosphere(2,SRC). 1-Chloroanthraquinone will degrade fairly rapidly in the vapor phase by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 13 days(3,SRC). Particulate phase 1-chloroanthraquinone may be physically removed from the air by wet and dry deposition(SRC).

Supplier Location

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