3D Mol Similar

Dibenzo[a,e]cyclooctene

: Iupac Name：(5Z,11Z)-dibenzo[2,1-a:2',1'-f][8]annulene; CAS No.: 262-89-5; Molecular Weight：204.272; Modify Date.: 2022-10-31 12:53

Request For Quotation

1. Names and Identifiers

: 1.1 Name; Dibenzo[a,e]cyclooctene; 1.2 Synonyms; Cycloocta[1,2,5,6]dibenzene Cycloocta[a,e]dibenzene Dibenzo[a,e]cyclooctatetraene sym-Dibenzocyclooctatetraene

1.3 CAS No.: 262-89-5

1.4 CID: 5375696

1.5 Molecular Formula: 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 Canonical Smiles: C1=CC=C2C=CC3=CC=CC=C3C=CC2=C1

1.9 Isomers Smiles: C1=CC=C/2C(=C1)/C=C\C3=CC=CC=C3/C=C2

2. Properties

2.1 Density: 1.085

2.1 Melting point: 105.0 to 110.0 °C

2.1 Boiling point: 343.8°Cat760mmHg

2.1 Refractive index: 1.628

2.1 Flash Point: 172°C

2.1 PSA: 0.00000

2.1 logP: 4.34080

2.1 Λmax: 304nm(CH2Cl2)(lit.)

2.2 Appearance: White to Yellow to Orange powder to crystal

2.3 StorageTemp: 0-10°C

3. MSDS

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

View all

4. Synthesis Route

262-89-5Total: 2 Synthesis Route

120-12-7 89 Suppliers

262-89-5 4 Suppliers

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

13209-15-9 31 Suppliers

95-47-6 160 Suppliers

694-87-1 62 Suppliers

262-89-5 4 Suppliers

22250-72-2

Literatures:
Chemische Berichte, , vol. 123, # 1 p. 93 - 99
Yield: ~43%

5. Precursor and Product

precursor:

120-12-7

13209-15-9

product :

1924-29-4

1460-59-9

53397-65-2

1924-28-3

6. Computational chemical data

Molecular Weight: 204.272g/mol
Molecular Formula: 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==