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Anthrone ( CASNO:90-44-8 )

Identification and Related Records
Name:
Anthrone
CAS Registry number:
90-44-8
Synonyms:
Anthrone(6CI,8CI)
9-Oxoanthracene
Anthracene, 9,10-dihydro-9-oxo-
Carbothrone
NSC1965
EINECS(EC#):
201-994-0
Molecular Formula:
C14H10O
Molecular Weight:
194.23
Inchi:
InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
InChIKey:
RJGDLRCDCYRQOQ-UHFFFAOYSA-N
Canonical SMILES:
C1C2=CC=CC=C2C(=O)C3=CC=CC=C31
Chemical and Physical Properties
Appearance:
White to yellow crystals
Density:
1.194 g/cm3
Melting Point:
152-157℃
Boiling Point:
721℃
Refractive Index:
1.639
Flash Point:
150.3 oC
Water:
INSOLUBLE
Solubilities:
insoluble
Color/Form:
ORTHORHOMBIC NEEDLES FROM BENZENE AND PETROLEUM ETHER
COLORLESS NEEDLES
Stability:
Stable. Incompatible with strong oxidizing agents. Combustible.
Spectral properties:
MAX ABSORPTION (ALCOHOL): 253 NM (LOG E= 4.35)
IR: 475 (Sadtler Research Laboratories IR Grating Collection)
UV: 1491 (Sadtler Research Laboratories Spectral Collection)
NMR: 621 (Varian Associates NMR Spectra Catalogue)
MASS: 4395 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
Computed Properties:
Molecular Weight:194.2286 [g/mol]
Molecular Formula:C14H10O
XLogP3:3.7
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:194.073165
MonoIsotopic Mass:194.073165
Topological Polar Surface Area:17.1
Heavy Atom Count:15
Formal Charge:0
Complexity:234
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:1
Feature 3D Ring Count:3
Effective Rotor Count:0.2
Conformer Sampling RMSD:0.4
CID Conformer Count:1
Safety and Handling
Hazard Codes:
Xi:Irritant
Risk Statements:
R36/37/38
Safety Statements:
S26;S36
Safety:
Hazard Codes: HarmfulXnIrritantXi
Risk Statements: 36/37/38-20/21/22 
R36/37/38: Irritating to eyes, respiratory system and skin
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36: Wear suitable protective clothing
WGK Germany: 3
RTECS: CB8925500
F: 8
Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Sensitive:
Light Sensitive
Specification:
1、Fire Fighting Measures 
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.  Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. 
2、Handling and Storage 
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation. 
Storage: Store in a cool, dry place. Store in a tightly closed container. 
 
Octanol/Water Partition Coefficient:
Log Kow = 3.66
Report:
 Anthrone (CAS NO.90-44-8) is reported in EPA TSCA Inventory.
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

FROM ANTHRAQUINONE BY REDN WITH TIN, GLACIAL ACETIC ACID AND HYDROCHLORIC ACID. BY CYCLIZATION OF O-BENZYLBENZOIC ACID WITH LIQ HF.
Environmental Fate and Exposure Potential
Environmental Fate/Exposure Summary:
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 2300(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(3), indicates that anthrone will have only slight mobility in soil(SRC). Biodegradation of anthrone is expected based on limited data and may be a major fate process for this compound in soil(SRC). A mixed bacterial population, isolated from a hydrocarbon-polluted creek, degraded 40% of anthrone to traces of anthrone and to anthraquinone in 30% yield(4). Anthrone's estimated values for vapor pressure(5) and Henry's Law constant(6,SRC) indicate that volatilization from dry and moist soil surfaces is not likely to be a major fate process for this compound(SRC).
AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 2300(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(3), indicates that anthrone should adsorb to sediment and suspended solids(SRC). Anthrone may volatilize slowly from water surfaces based on an estimated Henry's Law constant of 7.9X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated half-lives for a model river and model lake are 65 and 480 days, respectively(3,SRC). An estimated BCF value of 360(3,SRC), from a measured log Kow(2), suggests that anthrone will bioconcentrate in aquatic organisms(SRC), according to a recommended classification scheme(5).
ATMOSPHERIC FATE: According to a suggested classification scheme(1), an estimated vapor pressure of 1.8X10-5 mm Hg at 25 deg C(2,SRC) indicates that anthrone will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase anthrone is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 40 hours(3,SRC). Particulate-phase anthrone may be physically removed from the air by dry deposition(SRC).
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