2-chlorotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

• ChemBase ID: 146808
• Molecular Formular: C15H13Cl
• Molecular Mass: 228.71672
• Monoisotopic Mass: 228.0705781
• SMILES: c1ccc2c(c1)CCc1ccccc1C2Cl
• Canonical SMILES: ClC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C15H13Cl/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2
• InChIKey: QPERNSDCEUTOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorotricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene
• IUPAC Traditional name: 2-chlorotricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene
• Synonyms: 5-Chloro-10,11-dihydro-5H-dibenzo[a,d]cycloheptene; 5-Chlorodibenzosuberane; 5-Chloro-10,11-dihydro-5H-dibenzo[a,d]cycloheptene; 5-Chlorodibenzosuberane; Dibenzosuberyl chloride; 5-氯-10,11-二氢-5H-二苯并[a,d]环庚烯; 二苯并环庚烯酮基氯

Database IDs

• CAS Number: 1210-33-9
• EC Number: 214-910-2
• MDL Number: MFCD00003592
• Beilstein Number: 612280
• PubChem SID: 162241000; 24892615
• PubChem CID: 14587

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.907845
• LogD (pH = 7.4): 4.907845
• Log P: 4.907845
• Molar Refractivity: 68.4879 cm^3
• Polarizability: 26.394989 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C; 106-107 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: HO8302000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C15H13Cl

DETAILS

Sigma Aldrich - C34308

Packaging
5, 25 g in glass bottle
Application
Reagent for introduction of the 5-dibenzosuberyl moiety as a modulator for anticancer drugs.1

REFERENCES

• Reagent for the protection of amines, alcohols, thiols and carboxylic acids as their 5-dibenzosuberyl derivatives, stable to HCl but readily cleaved by formic acid or TFA, or by hydrogenolysis: Helv. Chim. Acta, 59, 499 (1976).