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| CAS No.: | 129-00-0 |
|---|---|
| Name: | Pyrene |
| Molecular Structure: | |
|
|
|
| Formula: | C16H10 |
| Molecular Weight: | 202.255 |
| Synonyms: | Benzo[def]phenanthrene;b-Pyrene;AI3-23977;CCRIS 1256;NSC 17534; |
| EINECS: | 204-927-3 |
| Density: | 1.248 g/cm3 |
| Melting Point: | 148 °C |
| Boiling Point: | 404 °C at 760 mmHg |
| Flash Point: | 168.8 °C |
| Solubility: | almost insoluble in water |
| Appearance: | Yellow green crystal |
| Hazard Symbols: |
 T+, N
|
| Risk Codes: | 26-36/37/38-50/53 |
| Safety: | 22-28A-36/37-45-60-61 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 0.00000 |
| LogP: | 4.58400 |
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4-ethynyl-phenanthrene
- 129-00-0
pyrene
| Conditions | Yield |
|---|---|
| at 800℃; under 0.01 Torr; Product distribution; other temperatures; | 100% |
| Conditions | Yield |
|---|---|
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene for 4h; Heating; | 98% |
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene for 48h; Ambient temperature; | 80% |
| With triphenylmethyl perchlorate; acetic acid |
| Conditions | Yield |
|---|---|
| With triethylamine In methanol; water at 4℃; for 0.25h; Irradiation; sensitizer: methylene blue; | 98% |
| With tetraethylammonium perchlorate; triethylamine In ethanol; dimethyl sulfoxide at 20℃; for 12h; Electrolysis; Green chemistry; | 92% |
| With tetrabutylammonium perchlorate In N,N-dimethyl-formamide at 22℃; Mechanism; electroreduction at Hg electrode, Pt counter electrode, current oscillations, other temperatures; | |
| Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran / 3 h / -78 °C 1.2: -78 - 20 °C 1.3: 1 h 2.1: caesium carbonate / 1-methyl-pyrrolidin-2-one; water / 10 h / 100 °C View Scheme |
- 129-00-0
pyrene
| Conditions | Yield |
|---|---|
| With titanium tetrachloride In dichloromethane at 0℃; for 0.0166667h; | 95% |
| Conditions | Yield |
|---|---|
| With palladium diacetate In cyclohexane at 140℃; for 24h; Molecular sieve; air; | 95% |
| With palladium diacetate; potassium carbonate In ethyl acetate at 150℃; under 12929 Torr; for 0.833333h; Microwave irradiation; Molecular sieve; | 95% |
- 129-00-0
pyrene
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane In tetrahydrofuran; N,N-dimethyl-formamide at 60℃; for 1h; | 91% |
- 24300-91-2
2,7-di-tertbutylpyrene
- 129-00-0
pyrene
| Conditions | Yield |
|---|---|
| With Nafion-H In toluene for 24h; Heating; | 90% |
- 129-00-0
pyrene
| Conditions | Yield |
|---|---|
| With potassium tert-butylate at -80℃; | 90% |
| With potassium tert-butylate at -80℃; Mechanism; reaction with other sulfonium salt was investigated; | 90% |
- 24463-15-8
1-pyrenemethanol
- 129-00-0
pyrene
| Conditions | Yield |
|---|---|
| With oxygen; palladium diacetate; sodium carbonate at 130℃; for 36h; Molecular sieve; Schlenk technique; | 88% |
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; tetrahydroxydiboron; 5%-palladium/activated carbon In 1,2-dichloro-ethane at 50℃; for 3h; | 86% |
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- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
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Chemistry
Molecular Structure of Pyrene (CAS NO.135-48-8):
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IUPAC Name: pyrene
Molecular Formula: C16H10
Molecular Weight: 202.25
EINECS: 204-927-3
Melting point: 148 °C
Storage temp: Approx 4°C
Form: crystalline
Water Solubility: almost insoluble
Merck: 14,7963
BRN: 1307225
H bond acceptors: 0
H bond donors: 0
Freely Rotating Bonds: 0
Polar Surface Area: 0 Å2
Index of Refraction: 1.851
Molar Refractivity: 72.46 cm3
Molar Volume: 161.9 cm3
Surface Tension: 59.4 dyne/cm
Density: 1.248 g/cm3
Flash Point: 168.8 °C
Enthalpy of Vaporization: 62.99 kJ/mol
Boiling Point: 404 °C at 760 mmHg
Vapour Pressure: 2.28E-06 mmHg at 25°C
InChI
InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
Smiles
c12c3c4ccc1cccc2ccc3ccc4
Product Categories: Aromatic Compounds; Organics; Pyrenes
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 514mg/kg (514mg/kg) | Progress in Mutation Research. Vol. 1, Pg. 682, 1981. | |
| mouse | LD50 | oral | 800mg/kg (800mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 15(2), Pg. 59, 1971. |
| rat | LC50 | inhalation | 170mg/m3 (170mg/m3) | SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 15(2), Pg. 59, 1971. |
| rat | LD50 | oral | 2700mg/kg (2700mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 15(2), Pg. 59, 1971. |
Consensus Reports
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal No Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 32 ,1983,p. 431.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Safety Profile
Poison by inhalation. Moderately toxic by ingestion and intraperitoneal routes. A skin irritant. Questionable carcinogen with experimental tumorigenic data. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: 
N,
T+,
T,
F,
Xn
Risk Statements: 50/53-36/37/38-26-39/23/24/25-23/24/25-11-63-43-45-67-65-38
R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R36/37/38: Irritating to eyes, respiratory system and skin.
R26: Very toxic by inhalation.
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
R11: Highly flammable.
R63: Possible risk of harm to the unborn child.
R43: May cause sensitization by skin contact.
R45: May cause cancer.
R67: Vapours may cause drowsiness and dizziness.
R65: Harmful: may cause lung damage if swallowed.
R38: Irritating to skin.
Safety Statements: 60-61-45-36/37-28A-22-16-7-24/25-23-53-62
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.
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.
S22: Do not breathe dust.
S16: Keep away from sources of ignition.
S7: Keep container tightly closed.
S24/25: Avoid contact with skin and eyes.
S23: Do not breathe vapour.
S53: Avoid exposure - obtain special instructions before use.
S62: If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.
RIDADR: UN 3077 9/PG 3
WGK Germany: 2
RTECS: UR2450000
HazardClass: 6.1(b)
PackingGroup: III
Standards and Recommendations
OSHA PEL: TWA 0.2 mg/m3
Analytical Methods
For occupational chemical analysis use OSHA: #ID-58 or NIOSH: Polynuclear Aromatic Hydrocarbons (HPLC), 5506; (GC), 5515.
Specification
Pyrene , with CAS number of 135-48-8, can be called beta-Pyrene ; Benzo(def)phenanthrene . It is a pale yellow to yellow-greenish crystals or chunks. Pyrene (CAS NO.135-48-8) is a polycyclic aromatic hydrocarbon (PAH) consisting of four fused benzene rings. It has some synonyms like Benzo[def]phenanthrene;coaltarpitchvolatiles;beta-Pyrene,and so on.It's colourless solid. Pyrene is usually used to produce raw materials of 1,4,5,8 - naphthalene acid ,and it's also used as materials of dyes, synthetic resins and plastics.