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Home> Encyclopedia >   /  Organic Intermediates  /  Organic Intermediates  /  Agrochemicals  /  Pharmaceuticals and Biochemicals  /  Laboratory Chemicals
86-73-7 structure

Fluorene

Iupac Name:9H-fluorene
CAS No.:86-73-7
EINECS(EC#): 201-695-5
Molecular Weight:166.223
Molecular Formula:C13H10 (isomer)
1. Names and Identifiers
1.1 Synonyms

1.2 Inchi
InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
1.3 InChkey
NIHNNTQXNPWCJQ-UHFFFAOYSA-N
1.4 Canonical Smiles
C1C2=CC=CC=C2C3=CC=CC=C31
2. 3D Conformer
3. Properties
3.1 Appearance
white flakes
3.2 Density
1.203
3.3 Melting Point
112-116℃
3.4 Boiling Point
241 to 243° F (NTP, 1992)
3.5 Refractive Index
1.645
3.6 Flash Point
151℃
3.7 Solubility
Insoluble AUTOIGNITION
3.8 Color/Form
DAZZLING WHITE LEAFLETS OR FLAKES FROM ALCOHOL
SMALL, WHITE, CRYSTALLINE PLATES; FLUORESCENT WHEN IMPURE
3.9 Other physical and chemical properties
PHYSICAL DESCRIPTION: White leaflets. Sublimes easily under a vacuum. Fluorescent when impure. (NTP, 1992)
3.10 Stability
Stable. Combustible. Incompatible with strong oxidizing agents.
3.10 Stability
3.11 HS Code
29029080
3.12 Storage temp
APPROX 4°C
3.13 Spectral properties
MAX ABSORPTION (CHLOROFORM): 266 NM (LOG E= 4.3); 290 NM (LOG E= 3.8); 301 NM (LOG E= 4.0)
SADTLER REF NUMBER: 7540 (IR, PRISM); 240 (IR, GRATING); 2114 (UV); 288 (NMR)
Intense mass spectral peaks: 166 m/z (100%), 165 m/z (80%), 167 m/z (15%), 163 m/z (12%)
IR: 6251 (Coblentz Society Spectral Collection)
UV: 5-350 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
MASS: 127 (Aldermaston, Eight Peak Index of Mass Spectra, UK)
4. Safety and Handling
4.1 Hazard Codes
Xi; Xn; T; F; N
4.2 Risk Statements
R50/53
4.3 Safety Statements
S24/25
4.4 HazardClass
9
4.4 Safety

Hazard Codes:DangerousNToxicTFlammableFIrritantXiHarmfulXn
Risk Statements: 50/53-39/23/24/25-23/24/25-11-67-65-38-36/38-36/37/38 
R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
R39: Danger of very serious irreversible effects
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed
R11: Highly flammable
R67: Vapours may cause drowsiness and dizziness
R65: Harmful: may cause lung damage if swallowed
R38: Irritating to skin
R36/38: Irritating to eyes and skin
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 60-61-24/25-45-36/37-16-7-62-33-24-22-36/37/39-27-26 
S60: This material and its container must be disposed of as hazardous waste
S61: Avoid release to the environment. Refer to special instructions / safety data sheets
S24/25: Avoid contact with skin and eyes
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S36/37: Wear suitable protective clothing and gloves
S16: Keep away from sources of ignition
S62: If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label
S33: Take precautionary measures against static discharges
S24: Avoid contact with skin
S22: Do not breathe dust
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
RIDADR: UN 3077 9/PG 3
WGK Germany: 3
RTECS: LL5670000
Hazard Note: Harmful
HazardClass 9
PackingGroup: III
HS Code: 29029080

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 2gm/kg (2000mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 326, 1985

4.6 PackingGroup
III
4.7 Cleanup Methods
The particle-bound portion of polycyclic aromatic hydrocarbons (PAH) can be removed by sedimentation, flocculation, and filtration processes. The remaining ... dissolved polynuclear aromatic hydrocarbons usually requires oxidation for partial removal/transformation. /Polynuclear aromatic hydrocarbons/
4.7 Transport
UN 3077
4.8 Formulations/Preparations
GRADES: TECHNICAL; 98% PURE
Fluorene (technical) 90% (min)
4.9 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.
4.10 Specification

Personal Protection:
Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure.
Fire Fighting: 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. To extinguish fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use agent most appropriate to extinguish fire.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:166.223g/mol
  • Molecular Formula:C13H10
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.2
  • Exact Mass:166.078
  • Monoisotopic Mass:166.078
  • Complexity:165
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwAAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGAAAAAAADACAGAAwAIAAAACA AiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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