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9-Fluorenone(CAS No. 486-25-9)

9-Fluorenone C13H8O (cas 486-25-9) Molecular Structure

486-25-9 Structure

Identification and Related Records

【Name】
9-Fluorenone
【Iupac name】
fluoren-9-one
【CAS Registry number】
486-25-9
【Synonyms】
Fluoren-9-one(8CI)
Fluorenone
NSC 5181
【EINECS(EC#)】
207-630-7
【Molecular Formula】
C13H8O (Products with the same molecular formula)
【Molecular Weight】
180.2
【Inchi】
InChI=1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
【InChIKey】
YLQWCDOCJODRMT-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
【MOL File】
486-25-9.mol

Chemical and Physical Properties

【Appearance】
yellow crystalline powder
【Density】
0.9
【Melting Point】
81-85℃
【Boiling Point】
342℃
【Vapour】
8.01E-05mmHg at 25°C
【Refractive Index】
1.6309 (99 C)
【Flash Point】
163℃
【Water】
insoluble
【Solubilities】
AUTOIGNITION
【Color/Form】
YELLOW RHOMBIC BIPYRAMIDAL CRYSTALS FROM ALCOHOL, BENZENE-PETROLEUM ETHER
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents.
【HS Code】
29143900
【Storage temp】
Store at RT.
【Spectral properties】
INDEX OF REFRACTION: 1.6369 @ 99 DEG C/D; SADTLER REFERENCE NUMBER: 7390 (IR, PRISM); MAX ABSORPTION (DIOXANE): 258 NM (LOG E= 4.90), 294 NM (LOG E= 3.62), 328 NM (LOG E= 2.89), 378 NM (LOG E= 2.43)
IR: 1604 (Coblentz Society Spectral Collection)
UV: 2095 (Sadtler Research Laboratories Spectral Collection)
NMR: 287 (Sadtler Research Laboratories Spectral Collection)
MASS: 1224 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:180.20202 [g/mol]
Molecular Formula:C13H8O
XLogP3:3.6
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:180.057515
MonoIsotopic Mass:180.057515
Topological Polar Surface Area:17.1
Heavy Atom Count:14
Formal Charge:0
Complexity:222
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
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【HazardClass】
4.1
【Hazard Note】

Irritant

【Safety】

Hazard Codes?of 9H-Fluoren-9-one (CAS NO.486-25-9):?IrritantXi
Risk Statements: 36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36/37/39-27-26?
S24/25: Avoid contact with skin and eyes.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S27: Take off immediately all contaminated clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: LL8925000
Hazard Note: Irritant
HS Code: 29143900
Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.

【PackingGroup 】
II; III
【Transport】
25kgs
【Specification】

1. Fire Fighting Measures?of 9H-Fluoren-9-one (CAS NO.486-25-9)
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.?
Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.?
2. Handling and Storage?
Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.?
Storage: Store in a cool, dry place. Keep container closed when not in use.?
?
?

【Octanol/Water Partition Coefficient】
Log Kow = 3.58
【Report】

?9H-Fluoren-9-one (CAS NO.486-25-9) is reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

【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

Fluorenone can be produced by catalytic oxidation of fluorene, or of fluorene fractions in the presence of a quarternary ammonium salt, or by catalytic oxidative cracking (oxicracking) of a suitable aromatic.
【Usage】

Intermediate.

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 fluorenone will have slight mobility in soil(SRC). Aerobic biodegradation of fluorenone is expected based on limited data and may be a major fate process for this compound in soil(SRC). Groundwater, taken from a gasoline contaminated aquifer, was used to inoculate samples containing fluorenone as the sole carbon source; complete degradation was observed by day 11-15(4). Fluorenone's estimated values for vapor pressure, 5.7X10-5 mm Hg(5,SRC), and Henry's Law constant(6,SRC) indicate that volatilization from dry and moist soil surfaces will not 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 fluorenone should adsorb to suspended solids and sediment(SRC). Aerobic biodegradation of fluorenone is expected based on limited data and may be a major fate process for this compound in water(SRC). Groundwater, taken from a gasoline-contaminated aquifer, was used to inoculate samples containing fluorenone as the sole carbon source; complete degradation was observed by day 11-15(4). Fluorenone may volatilize from water surfaces, slowly, based on an estimated Henry's Law constant of 6.8X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(5). Estimated half-lives for a model river and model lake are 73 and 530 days, respectively(3,SRC). An estimated BCF value of 310(3,SRC), from a measured log Kow(2), suggests that fluorenone will bioconcentrate in aquatic organisms(SRC), according to a recommended classification scheme(6). Fluorenone has been detected in samples of catfish(7) and snails(8).
ATMOSPHERIC FATE: According to a suggested classification scheme(1), an estimated vapor pressure of 5.7X10-5 mm Hg at 25 deg C(2,SRC) indicates that fluorenone will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase fluorenone 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 3 days(3,SRC). Particulate-phase fluorenone may be physically removed from the air by wet and dry deposition(SRC).

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