1H-pyrrolo(2,3-b)pyridine-3-acetic acid

• Catalog Number: ACM191242
• Product Name: 1H-pyrrolo(2,3-b)pyridine-3-acetic acid
• CAS: 191-24-2
• Category: Heterocyclic Organic Compound
• Description: Benzo[ghi]perylene is a colorless to white crystalline solid. Water insoluble.;PALE YELLOW-GREEN CRYSTALS.
• Synonyms: 1H-pyrrolo(2,3-b)pyridine-3-acetic acid;7-Azaindole-3-acetic acid
• IUPAC Name: hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
• Molecular Weight: 276.3g/mol
• Molecular Formula: C22H12;C22H12
• Canonical SMILES: C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2
• InChI: InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H
• InChI Key: GYFAGKUZYNFMBN-UHFFFAOYSA-N
• Boiling Point: 550 °C at 760 mm Hg;550 °C
• Melting Point: 531 to 534 °F (NTP, 1992);278.0 °C;278.3 °C;278 °C
• Density: 1.3 g/cu cm;1.3 g/cm³
• Solubility: 9.41e-10 M;In water, 2.6X10-4 mg/L at 25 °C;Soluble in 1,4-dioxane, dichloromethane, benzene, and acetone;Solubility in water: none
• Color/Form: Yellow-green fluorescent leaflets from benzene;Large, pale yellow-green plates (recrystallized from xylene)
• Complexity: 411
• Covalently-Bonded Unit Count: 1
• Decomposition: Hazardous decomposition products formed under fire conditions - Carbon oxides.[Sigma-Aldrich; Safety Data Sheet for Benzo;When heated to decomposition it emits acrid smoke and irritating fumes.;Decomposes on heating. This produces toxic fumes.
• EC Number: 205-883-8
• Exact Mass: 276.0939g/mol
• Formal Charge: 0
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heat of Vaporization: 96.1 kJ/mol (323-473 K)
• Heavy Atom Count: 22
• ICSC Number: 0739
• LogP: 6.63 (LogP);log Kow = 6.63;6.58
• Monoisotopic Mass: 276.0939g/mol
• NSC Number: 89275
• Other Experimental: Reaction with bromomaleic anhydride forms a dibromobenzo(ghi)perylene byproduct as well as coronene-dicarboxylic anhydride derivatives; reacts with nitrogen oxide & nitrogen dioxide to form nitro derivatives.;Enthalpy of fusion: 17.37 kJ/mol at 554.2 K;Henry's Law constant = 2.66X10-7 atm cu-m/mol at 20 °C;Hydroxyl radical reaction rate constant = 8.7X10-11 cu cm/molec-sec at 25 °C (est)
• Rotatable Bond Count: 0
• RTECS Number: DI6200500
• Stability: Stable under recommended storage conditions.[Sigma-Aldrich; Safety Data Sheet for Benzo;Stable to photo oxidation.
• UNII: 5ZME2E2Q9L
• UN Number: 3077;3082
• Vapor Pressure: 1.00e-10 mmHg;1.0X10-10 mm Hg at 25 °C
• XLogP3: 6.6