Dibenzo[a,e]cycloocten Molecular Structure

3D Mol Similar

Dibenzo[a,e]cycloocten

: IUPACName：(5Z,11Z)-dibenzo[2,1-a:2',1'-f][8]annulene; CAS Registry Number: 262-89-5; Masse moléculaire：204.272

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1. Namen und Bezeichner

: 1.1 Produktname; Dibenzo[a,e]cycloocten; 1.2 Synonyme; Dibenzo[a,e]cyclooctenDibenzo[a,e]Cycloocten

1.3 CAS Registry Number: 262-89-5

1.4 CID: 5375696

1.5 Summenformel: C16H12 (isomer)

1.6 Inchi: InChI=1S/C16H12/c1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1/h1-12H/b10-9-,12-11-,13-9?,14-11?,15-10?,16-12?

1.7 InchiKey: VGQWCQNHAMVTJY-RKUAQPHYSA-N

1.8 Kanonisch SMILES: C1=CC=C2C=CC3=CC=CC=C3C=CC2=C1

1.9 Isomere SMILES: C1=CC=C/2C(=C1)/C=C\C3=CC=CC=C3/C=C2

2. Eigenschaften

2.1 Dichte: 1.085

2.2 Schmelzpunkt: 105.0 bis 110.0 ° C

2.3 Siedepunkt: 130 ° C / 0.2mmHg (beleuchtet)

2.4 Brechungsindex: 1.628

2.5 Blitzpunkt: 172°C

2.6 PSA: 0.00000

2.7 logP: 4.34080

2.8 Lagerung: 0-10 ° C

3. SDB-Informationen

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthetischer Weg.

262-89-5Total: 2 Synthetischer Weg.

120-12-7 89 Lieferanten

262-89-5 4 Lieferanten

Literatur:
Mak, Thomas C.W.; Wong, Henry N.C.; Sze, Kong Hung; Book, Langford Journal of Organometallic Chemistry,?1983 ,? vol.?255,? # 1 ?p.?123 - 134
Verlassen Sie die Fabrik: null

13209-15-9 31 Lieferanten

95-47-6 160 Lieferanten

694-87-1 62 Lieferanten

262-89-5 4 Lieferanten

22250-72-2

Literatur:
Chemische Berichte, , vol. 123, # 1 p. 93 - 99
Verlassen Sie die Fabrik: ~43%

5. Vorläufer und Produkt

Vorläufer:

120-12-7

13209-15-9

Produkt :

1924-29-4

1460-59-9

53397-65-2

1924-28-3

6. Computerchemische Daten

Masse moléculaire: 204.272g/mol
Summenformel: C₁₆H₁₂
Compound Is Canonicalized: True
XLogP3-AA: 4.8
Exact Mass: 204.093900383
Monoisotopic Mass: 204.093900383
Complexity: 228
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 2
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAQAAABQAAAGAAAAAAADACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==