2222-33-5

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2222-33-5 Structure

Identification	More
[Name] 5-Dibenzosuberenone
[CAS] 2222-33-5
[Synonyms] 5-DIBENZOSUBERENONE 5H-DIBENZO[A,D]CYCLOHEPTEN-5-ONE 5H-DIBENZO(A,D)CYCLOHEPTENE-5-OL DIBENZO[A,B] CYCLOHEPTEN-5-ONE DIBENZO[A,D]-CYCLOHEPTENE-5-ONE DIBENZOSUBERENONE DIBENZOSUBERENONE-5 2,3,6,7-Dibenzotropone 2,3:6,7-Dibenzosuberen-4-on-1 2,3:6,7-Dibenzotropone 5H-Dibenzo[,d]cyclohepten-5-one 5H-Dibenzo[a,d]cycloheptenone Dibenzo[,d]cycloheptatrien-5-one H-Dibenzo(a,d)cyclohepten-5-one 5H-dibenzo[a,d][7]annulen-5-one dibenzo[b,f]cyclohepten-1-one Dibenzosberenone 5H-DIBENZO[A,D]CYCLOHEPTENE-5-ONE
[EINECS(EC#)] 218-737-3
[Molecular Formula] C15H12O
[MDL Number] MFCD00003588
[Molecular Weight] 208.26
[MOL File] 2222-33-5.mol

Chemical Properties	Back Directory
[Appearance] white to pale yellow or beige crystalline powder
[Melting point ] 87-88 °C (lit.)
[Boiling point ] 210 °C / 3mmHg
[density ] 1.0701 (rough estimate)
[vapor pressure ] 0.006Pa at 25℃
[refractive index ] 1.6324 (estimate)
[Fp ] >110℃
[storage temp. ] Sealed in dry,Room Temperature
[solubility ] Chloroform (Slightly), Ethyl Acetate (Slightly)
[form ] Crystalline Powder
[color ] White to pale yellow or beige
[Specific Gravity] 1.156
[Water Solubility ] Soluble in chloroform, ethyl acetate. Insoluble in water.
[BRN ] 743171
[InChI] 1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H
[InChIKey] SNVTZAIYUGUKNI-UHFFFAOYSA-N
[SMILES] O=C1c2ccccc2C=Cc3ccccc13
[LogP] 3.508 at 25℃
[CAS DataBase Reference] 2222-33-5(CAS DataBase Reference)
[NIST Chemistry Reference] 5H-Dibenzo[a,d]cyclohepten-5-one(2222-33-5)
[EPA Substance Registry System] 2222-33-5(EPA Substance)

Safety Data	Back Directory
[Symbol(GHS) ] GHS09
[Signal word ] Warning
[Hazard statements ] H410
[Precautionary statements ] P273-P391-P501
[Hazard Codes ] Xi
[Risk Statements ] R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ] S24/25:Avoid contact with skin and eyes . S36:Wear suitable protective clothing . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[RIDADR ] 3077
[WGK Germany ] 3
[RTECS ] HP1147500
[Hazard Note ] Irritant
[TSCA ] Yes
[REACH Registrations] Active
[HazardClass ] 9
[PackingGroup ] III
[HS Code ] 29143990
[Storage Class] 11 - Combustible Solids
[Toxicity] mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02244,

Raw materials And Preparation Products	Back Directory
[Raw materials] Ethanol-->Hydrochloric acid-->Ethyl acetate-->Dichloromethane-->N,N-Dimethylformamide-->Petroleum ether-->Sodium sulfate-->Benzene-->Pyridine-->Carbon tetrachloride-->N-Bromosuccinimide-->AIBN-->1,5-Diazabicyclo[4.3.0]non-5-ene-->Dibenzosuberone
[Preparation Products] DBCO-NHS Ester-->desmethylcyproheptadine

Hazard Information	Back Directory
[Chemical Properties] 5-Dibenzosuberenone is white to pale yellow or beige crystalline powder
[Uses] 5-Dibenzosuberenone Can be used in the synthesis of a series of potent antidepressants.
[Synthesis Reference(s)] Journal of Medicinal Chemistry, 8, p. 886, 1965 DOI: 10.1021/jm00330a044
[Synthesis] Method 1: Dibenzo[a,d]cycloheptan-5-one was used as the starting material, and the target product was prepared by bromine bromination reflux reaction in CCl4 for 18h, followed by addition of triethylamine and then continued reflux for another 16h, and

Spectrum Detail	Back Directory
[Spectrum Detail] 5-Dibenzosuberenone(2222-33-5)MS 5-Dibenzosuberenone(2222-33-5)¹HNMR 5-Dibenzosuberenone(2222-33-5)¹³CNMR 5-Dibenzosuberenone(2222-33-5)IR1 5-Dibenzosuberenone(2222-33-5)IR2 5-Dibenzosuberenone(2222-33-5)Raman

Well-known Reagent Company Product Information	Back Directory
[Acros Organics] Dibenzosuberenone, 97%(2222-33-5)
[Alfa Aesar] Dibenzosuberenone, 97%(2222-33-5)
[Sigma Aldrich] 2222-33-5(sigmaaldrich)
[TCI AMERICA] Dibenzosuberenone,>97.0%(GC)(2222-33-5)

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