1-Benzosuberone

The 5H-Benzocyclohepten-5-one,6,7,8,9-tetrahydro- with CAS registry number of 826-73-3 is also known as 1-Benzosuberone. The IUPAC name is 6,7,8,9-Tetrahydrobenzo[7]annulen-5-one. Its EINECS registry number is 212-558-4. In addition, the formula is C₁₁H₁₂O and the molecular weight is 160.21. This chemical is a clear, light yellow liquid that should be sealed in cool, dry place away from oxidants. During using it, avoid contact with skin and eyes.

Physical properties about 5H-Benzocyclohepten-5-one,6,7,8,9-tetrahydro- are: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 131.46; (6)ACD/BCF (pH 7.4): 131.46; (7)ACD/KOC (pH 5.5): 1143.5; (8)ACD/KOC (pH 7.4): 1143.5; (9)#H bond acceptors: 1; (10)Index of Refraction: 1.547; (11)Molar Refractivity: 47.78 cm³; (12)Molar Volume: 150.4 cm³; (13)Surface Tension: 39.7 dyne/cm; (14)Density: 1.064 g/cm³; (15)Flash Point: 113.7 °C; (16)Enthalpy of Vaporization: 51.25 kJ/mol; (17)Boiling Point: 274.1 °C at 760 mmHg; (18)Vapour Pressure: 0.00552 mmHg at 25 °C.

Preparation of 5H-Benzocyclohepten-5-one,6,7,8,9-tetrahydro-: it is prepared by cyclization reaction of 5-phenyl-valeric acid. The reaction needs solvent TfOH at the temperature of 5-20 °C for 2 hours. The yield is about 93%.

Uses of 5H-Benzocyclohepten-5-one,6,7,8,9-tetrahydro-: it is used to produce 8,9-dihydro-7H-benzocycloheptene-5,6-dione. The reaction occurs with reagent SeO₂. The yield is about 75%.

You can still convert the following datas into molecular structure:
1. SMILES: O=C2c1ccccc1CCCC2
2. InChI: InChI=1/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2
3. InChIKey: KWHUHTFXMNQHAA-UHFFFAOYAU
4. Std. 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
5. Std. InChIKey: KWHUHTFXMNQHAA-UHFFFAOYSA-N