Name: Triphenylene
SKU: 217-59-4

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Basic Information

Molecular Structure:
CAS No.:	217-59-4
Name:	Triphenylene

Formula:	C₁₈H₁₂
Molecular Weight:	228.293
Synonyms:	1,2,3,4-Dibenznaphthalene;9,10-Benzophenanthrene;9,10-Benzphenanthrene;Benzo[l]phenanthrene;Isochrysene;NSC 57455;
EINECS:	205-922-9
Density:	1.19 g/cm³
Melting Point:	195-198 °C(lit.)
Boiling Point:	424.998 °C at 760 mmHg
Flash Point:	209.141 °C
Solubility:	6.6ug/L(25.00 oC)
Appearance:	white to beige crystalline needles
Hazard Symbols:	Xi,N
Risk Codes:	41
Safety:	22-24/25-61-60-39-26
Transport Information:	UN 3077 9/PG 3
PSA:	0.00000
LogP:	5.14620

Synthetic route

: 84-15-1
o-terphenyl

: 217-59-4
triphenylene

Conditions

Conditions	Yield
With {Co(II)(DBF2)2(H2O)2} In acetonitrile at 20℃; for 18h; Catalytic behavior; Time; Sealed tube; UV-irradiation; Inert atmosphere;	100%
With trifluorormethanesulfonic acid; 5% Pd/Al2O3; oxygen In dichloromethane at 20℃; for 1.4h;	96%
With iodine In benzene for 168h; UV-irradiation;	63.9%

: 75295-57-7
2-(2-bromophenyl)biphenyl

: 217-59-4
triphenylene

Conditions

Conditions	Yield
With bis(benzonitrile)palladium(II) chloride; caesium carbonate; tris<3,5-bis(trifluoromethyl)phenyl>phosphane In toluene at 110℃; for 24h;	100%

: 2023-38-3
1-(2-fluorophenyl)-2-phenylbenzene

: 217-59-4
triphenylene

Conditions

Conditions	Yield
With aluminum oxide at 250℃; for 0.166667h; Inert atmosphere;	99.5%
With dimethyldimesitylsilane In chlorobenzene at 110℃; for 8h; Friedel Crafts reaction; Inert atmosphere;	97%

: 1610-39-5
1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene

: 217-59-4
triphenylene

Conditions

Conditions	Yield
With palladium 10% on activated carbon at 300℃; for 10h; Inert atmosphere;	99%
palladium on activated charcoal at 310℃; for 25h;	82%
5% Pd(II)/C(eggshell) In Exxsol D110 at 225℃; for 40h; Product distribution / selectivity; Industry scale;	70%

: 2113-51-1
2-iodobiphenyl

: 118-91-2
ortho-chlorobenzoic acid

: 217-59-4
triphenylene

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; p-benzoquinone In dimethyl sulfoxide at 140℃; for 4h; Schlenk technique; Inert atmosphere;	99%

: 1-(biphenyl-2-yl)cyclopent-3-ene-1-carbaldehyde

: 217-59-4
triphenylene

Conditions

Conditions	Yield
Stage #1: 1-(biphenyl-2-yl)cyclopent-3-ene-1-carbaldehyde With trifluorormethanesulfonic acid In dichloromethane at 0℃; for 3h; Stage #2: With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene for 3h; Reflux;	97%

: 1338363-01-1
[1,1':2',1"-terphenyl]-2-yl trifluoromethanesulfonate

: 217-59-4
triphenylene

Conditions

Conditions	Yield
With potassium carbonate; palladium dichloride; tris[tert-butyl]phosphonium tetrafluoroborate; Trimethylacetic acid at 140℃; for 20h; Schlenk technique; Inert atmosphere;	96%

: 17296-31-0
2-chloro-1,1':2',1''-terphenyl

: 217-59-4
triphenylene

Conditions

Conditions	Yield
With sodium carbonate In water; acetone for 48h; UV-irradiation; Inert atmosphere; Sealed tube; regioselective reaction;	95%

: 7579-74-0
1-(tri-n-butylstannyl)-2-fluorobenzene

: 217-59-4
triphenylene

Conditions

Conditions	Yield
With n-butyllithium In hexane at -78 - 25℃;	93%

: C22H21S(1+)*F6Sb(1-)

A: 217-59-4
triphenylene

B: C22H21FS

Conditions

Conditions	Yield
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate In 1,2-dimethoxyethane at 135℃; for 24h; Catalytic behavior; Reagent/catalyst; Schlenk technique; Inert atmosphere;	A 92% B 10%

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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 Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 32 ,1983,p. 447.(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) .

Specification

Triphenylene is an organic compound with the formula C₁₈H₁₂, and its systematic name is the same with the product name. With the CAS registry number 217-59-4, it is also named as 9,10-Benzphenanthrene. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Naphthyridine,Quinoline. Its EINECS number is 205-922-9. In addition, the molecular weight is 228.29. Its classification codes are: (1)Mutation data; (2)Tumor data. It may have uses in optics and electronics. Triphenylene can be isolated from coal tar, but it is also made synthetically using benzyne chemistry, as it is a trimer of benzyne.

Physical properties of Triphenylene are: (1)ACD/LogP: 5.729; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.73; (4)ACD/LogD (pH 7.4): 5.73; (5)ACD/BCF (pH 5.5): 13312.29; (6)ACD/BCF (pH 7.4): 13312.29; (7)ACD/KOC (pH 5.5): 31169.38; (8)ACD/KOC (pH 7.4): 31169.38; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.771; (13)Molar Refractivity: 79.78 cm³; (14)Molar Volume: 191.781 cm³; (15)Polarizability: 31.627×10^-24cm³; (16)Surface Tension: 53.54 dyne/cm; (17)Density: 1.19 g/cm³; (18)Flash Point: 209.141 °C; (19)Enthalpy of Vaporization: 65.327 kJ/mol; (20)Boiling Point: 424.998 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-triphenylene at the temperature of 310 °C. This reaction time is 25 hours. This reaction will also need catalyst Pd/C. The yield is about 82%.

Triphenylene can be prepared by 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydro-triphenylene at the temperature of 310 °C

Uses of Triphenylene: it can be used to produce triphenylene-2-carbaldehyde at the ambient temperature. It will need reagent TiCl₄ and solvent CH₂Cl₂ with the reaction time of 3 hours. The yield is about 78%.

Triphenylene can be used to produce triphenylene-2-carbaldehyde at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical has a risk of serious damage to eyes. You should not breathe dust. When using it, you must avoid contact with skin and eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear eye/face protection. This material and its container must be disposed of as hazardous waste. You should avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)c3ccccc3c4c2cccc4
(2)Std. InChI: InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
(3)Std. InChIKey: SLGBZMMZGDRARJ-UHFFFAOYSA-N

217-59-4

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Consensus Reports

Specification