tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

• ChemBase ID: 103180
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: O=C1c2ccccc2CCc2c1cccc2
• Canonical SMILES: O=C1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2
• InChIKey: BMVWCPGVLSILMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one; tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one; tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one; tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one
• IUPAC Traditional name: tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one; tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one; tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one; tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one
• Synonyms: 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one; Dibenzosuberone; 10,11-Dihydro-5H-dibenzo[a,d]cycloheptatrien-5-one; 10,11-Dihydrodibenzo[a,d]cyclohepten-5-one; 2,3:6,7-Dibenzosuberone; Dibenzo[a,d]cyclohepta[1,4]dien-5-one; Dibenzo[a,d]cycloheptadien-5-one; Dibenzocycloheptenone; Dibenzosuberan-5-one; Dibenzosuberone; NSC 49727; 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one; 5-Dibenzosuberone; Dibenzocycloheptadienone; DIBENZOSUBERONE; 5-Dibenzosuberone; 10,11-二氢二苯并[a,d]环庚烯-5-酮; 二苯并[A,D]环庚二烯酮-(5); 二苯并软木酮; 二苯并环庚酮; 二苯并环庚烯酮; 二苯并软木酮

Database IDs

• CAS Number: 1210-35-1
• EC Number: 214-912-3
• MDL Number: MFCD00003587
• Beilstein Number: 1454355
• PubChem SID: 162090630; 24893335
• PubChem CID: 14589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9957156
• LogD (pH = 7.4): 3.9957156
• Log P: 3.9957156
• Molar Refractivity: 64.9137 cm^3
• Polarizability: 24.818611 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34 °C(lit.); 32-34°C; 32-35 °C
• Boiling Point: 147-149°C/0.3mm; 148 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 200°C(392°F); 235.4 °F
• Density: 1.156; 1.156 g/mL at 25 °C(lit.)
• Refractive Index: 1.6340; n20/D 1.6332(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: HP1149700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; R:36
• Safety Statements: 26; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C15H12O

DETAILS

MP Biomedicals - 02150849

Purity: 97%

MP Biomedicals - 05220875

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D104981

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - D416940

Amitriptyline (A633350) impurity, a potential antidepressant compound.

REFERENCES

• Campbell, T. W., et al.: Helv. Chimica Acta, 36, 1489 (1953)
• Stelt, C., et al.: J. Med. Pharmaceut. Chem., 4, 335 (1953)
• Flash vacuum pyrolysis gives anthracene in quantitative yield: Rec. Trav. Chim., 101, 317 (1982). For a study, with discussion of the mechanism, of the FVP of substituted dibenzosuberones to the corresponding anthracenes, see: J. Org. Chem., 60, 8407 (1995).