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2H-Benzofuran-3-one

  • Name 2H-Benzofuran-3-one
  • EINECS-0
  • CAS No. 7169-34-8
  • Density1.265 g/cm3
  • PSA26.30000
  • LogP1.26170
  • SolubilitySlightly miscible with water.
  • Melting Point101-103 °C
  • FormulaC8H6O2
  • Boiling Point249.643 °C at 760 mmHg
  • Molecular Weight134.134
  • Flash Point118.944 °C
  • Transport InformationN/A
  • Appearancewhite to light yellow crystal powde
  • Safety22-24/25-36/37/39-26
  • Risk Codes36/37/38-20/21/22
  • Molecular Structure
    Molecular Structure of 7169-34-8 (3-COUMARANONE)
  • Hazard SymbolsXi,Xn
  • SynonymsXi,Xn
  • Article Data11

2H-Benzofuran-3-one Specification

The 2H-Benzofuran-3-one with the CAS number 7169-34-8 is also called 3(2H)-Benzofuranone. The IUPAC name is 1-benzofuran-3-one. Its molecular formula is C8H6O2. This chemical belongs to the following product categories: (1)pharmacetical; (2)Furan&Benzofuran; (3)Fused Ring Systems. It is senstive to light.

The properties of the chemical are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.427; (4)ACD/LogD (pH 7.4): 1.427; (5)ACD/BCF (pH 5.5): 7.15; (6)ACD/BCF (pH 7.4): 7.15; (7)ACD/KOC (pH 5.5): 142.274; (8)ACD/KOC (pH 7.4): 142.274; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 35.551 cm3; (15)Molar Volume: 106.065 cm3; (16)Polarizability: 14.094×10-24cm3; (17)Surface Tension: 47.165 dyne/cm; (18)Enthalpy of Vaporization: 48.688 kJ/mol; (19)Vapour Pressure: 0.023 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)C(=O)CO2
(2)InChI: InChI=1/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
(3)InChIKey: MGKPCLNUSDGXGT-UHFFFAOYAB

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