hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene

• ChemBase ID: 158063
• Molecular Formular: C22H12
• Molecular Mass: 276.33068
• Monoisotopic Mass: 276.09390038
• SMILES: c1ccc2c(c1)c1ccc3ccc4cccc5c4c3c1c2c5
• Canonical SMILES: c1ccc2c(c1)c1cc3cccc4c3c3c1c2ccc3cc4
• InChI: InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H
• InChIKey: SXQBHARYMNFBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacyclo[16.3.1.0^2,^7.0^8,^2^1.0^1^1,^2^0.0^1^4,^1^9]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
• IUPAC Traditional name: indeno(1,2,3-CD)pyrene
• Synonyms: Indeno[1,2,3-c,d]pyrene solution; Indeno[1,2,3-cd]pyrene; 1,10-(1,2-Phenylene)pyrene; 1,10-(o-Phenylene)pyrene; Indeno(1,2,3-cd)pyrene; Indeno[1,2,3-cd]pyrene; 茚并[1,2,3-c,d]芘 溶液; 茚并[1,2,3-cd]芘

Database IDs

• CAS Number: 193-39-5
• EC Number: 205-893-2; 203-806-2
• MDL Number: MFCD00152577
• Beilstein Number: 1879312
• PubChem SID: 162252199
• PubChem CID: 9131

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6051326
• LogD (pH = 7.4): 5.6051326
• Log P: 5.6051326
• Molar Refractivity: 90.937 cm^3
• Polarizability: 42.008583 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: -.4 °F; -18 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1145
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67; 40
• Safety Statements: 36/37; 9-16-25-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H304-H315-H336-H410; H351
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501; P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in cyclohexane
• Grade: analytical standard; analytical standard, for environmental analysis
• Packaging: ampule of 10 mg
• Empirical Formula (Hill Notation): C22H12

DETAILS

Toronto Research Chemicals - I510960

Indeno[1,2,3-cd]pyrene is a polycyclic aromatic hydrocarbon (PAH) and a known carcinogen. Indeno[ 1,2,3-cd]pyrene is listed as a priority pollutant by the Environmental Protection Agency (EPA). Indeno[1,2,3-cd]pyrene has been detected in automobile engine

REFERENCES

• Rice, J.E. et al.: J. Org. Chem., 51, 2428 (1986)
• Smith, C.J. et al.: Food Clin. Toxicol., 38, 637 (1986)
• Panalaks, T.: J. Environ. Sci. Health. Part B Pest. Food Cont. Agric. Wastes, B11, 299 (1986)