hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,12,14,16,18,20(22)-undecaene

• ChemBase ID: 125879
• Molecular Formular: C22H12
• Molecular Mass: 276.33068
• Monoisotopic Mass: 276.09390038
• SMILES: c1c2ccc3cc4cccc5c4c4c3c2c(cc4cc5)cc1
• Canonical SMILES: c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1
• InChI: InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H
• InChIKey: YFIJJNAKSZUOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacyclo[11.7.1.1^4,^2^0.0^2,^1^1.0^3,^8.0^1^7,^2^1]docosa-1(21),2,4,6,8,10,12,14,16,18,20(22)-undecaene
• IUPAC Traditional name: anthanthrene
• Synonyms: Anthanthrene; Anthanthren; Dibenzo[cd,jk]pyrene; Anthanthrene; Anthanthrene solution; 蒽嵌蒽; 蒽嵌蒽 溶液

Database IDs

• CAS Number: 191-26-4
• EC Number: 203-625-9; 205-884-3
• MDL Number: MFCD00215887
• Beilstein Number: 2052392
• PubChem SID: 24892179; 24862996; 162220224
• PubChem CID: 9118
• Chemspider ID: 8764
• KEGG ID: C19327
• Wikipedia Title: Anthanthrene

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: 42.00621 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Golden yellow solid
• Melting Point: 261°C
• Flash Point: 42.8 °F; 6 °C

Safety Information

• RTECS: HO5900000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1294
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 38; 63-11-38-48/20-65-67
• Safety Statements: 36/37-46-62
• EU Index: Not listed
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H304-H315-H336-H361d-H373; H315
• GHS Precautionary statements: P210-P261-P281-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1294 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in toluene
• Grade: analytical standard, for environmental analysis; BCR® certified Reference Material
• Empirical Formula (Hill Notation): C22H12

DETAILS

Sigma Aldrich - BCR091

Legal Information
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