Benzosuberone

C11H12OCAS 826-73-3160.22 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C11H12O
Molar mass
160.22 g/mol
Exact mass
160.0888 Da
Density
1.078 g/mL (at 20 °C)
Melting point
202 °C
Boiling point
139 °C
logP
2.60Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
826-73-3
SMILES
O=C1CCCCc2ccccc21
InChIKey
KWHUHTFXMNQHAA-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names
  • 5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-
  • 6,7,8,9-Tetrahydro-5H-benzocyclohepten-5-one
  • 1-Benzosuberanone
  • Benzo[b]cycloheptan-1-one
  • α-Benzosuberone
  • 2,3-Benzosuberone
  • 6,7,8,9-Tetrahydrobenzocyclohepten-5-one
  • 1-Benzosuberone
  • 5-Benzocycloheptanone
  • 1-Benzocycloheptanone
  • NSC 87961
  • 6,7,8,9-Tetrahydro-5H-benzo[7]annulen-5-one

Work with Benzosuberone

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Tetralone529-34-088 % similar 1-Indanone83-33-074 % similar 1,2,3,4-Tetrahydro-benzo(b)azepin-5-one1127-74-853 % similar 2-Methoxy-6,7,8,9-tetrahydro-benzocyclohepten-5-one6500-65-853 % similar 6,7-Dihydro-5H-isoquinolin-8-one21917-88-451 % similar Dibenzosuberone1210-35-150 % similar 3,4-Dihydro-7-hydroxy-1(2H)-naphthalenone22009-38-750 % similar 6-Chloro-1-tetralone26673-31-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-1-tetralone1590-08-5 3-Methyl-4-phenyl-3-buten-2-one1901-26-4 4-Methyl-1-tetralone19832-98-5 7-Methyl-1-tetralone22009-37-6 3,3-Dimethyl-1-indanone26465-81-6 5,6,8,9-Tetrahydro-7H-benzo(7)annulen-7-one37949-03-4 3,4-Dihydro-1-methyl-2(1H)-naphthalenone4024-14-0 Cyclobutyl phenyl ketone5407-98-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook