Azulene

C10H8CAS 275-51-4128.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C10H8
Molar mass
128.17 g/mol
Exact mass
128.0626 Da
Density
0.9877 g/mL (at 25 °C)
Melting point
99 °C
Boiling point
135.6 °C (at 1.1 Torr)
logP
2.79Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Environmental Hazard (GHS09)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number
275-51-4
SMILES
c1ccc2cccc-2cc1
InChIKey
CUFNKYGDVFVPHO-UHFFFAOYSA-N
InChI
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.45 (m, J = 10.5 Hz, 2H), 6.45 (m, J = 10.5 Hz, 2H), 6.44 (m, J = 10.8 Hz, 1H), 6.44 (m, J = 10.8 Hz, 2H), 6.44 (m, J = 10.5, 5.5 Hz, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 138.8, 138.4, 130.0, 130.0, 129.6, 129.6, 129.6, 125.5, 125.1.
[M + H]+
[M + H]+ Calcd for C10H9 129.0699
[M + Na]+
[M + Na]+ Calcd for C10H8Na 151.0518
[M − H]−
[M − H]− Calcd for C10H7 127.0553
Elemental analysis
Anal. Calcd for C10H8: C, 93.71; H, 6.29.

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Names and synonyms

3 names
  • Bicyclo[5.3.0]decapentaene
  • Cyclopentacycloheptene
  • NSC 89248

Reactions

Work with Azulene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Biphenyl92-52-490 % similar para-Quaterphenyl135-70-682 % similar P-Quinquephenyl3073-05-082 % similar 1,1′:4′,1′′:4′′,1′′′:4′′′,1′′′′:4′′′′,1′′′′′-Sexiphenyl4499-83-682 % similar Terphenyl92-94-482 % similar m-Terphenyl92-06-877 % similar 1,3,5-Triphenylbenzene612-71-569 % similar 4-Chlorobiphenyl2051-62-963 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2H8)Naphthalene1146-65-2 Naphthalene91-20-3

Elsewhere

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