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1646-26-0

1646-26-0

2-Acetylbenzofuran

Synonyms
  • 2-Acetylbenzofuran
  • 1646-26-0
  • 1-(benzofuran-2-yl)ethanone
  • Ethanone, 1-(2-benzofuranyl)-
  • Benzofuran-2-yl methyl ketone
Molecular Formula
C10H8O2

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description

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Molecular Formula
C10H8O2
Iupac Name
1-(1-benzofuran-2-yl)ethanone
Dtp Nci Cas Number
1646-26-0
Canonical Smiles
CC(=O)C1=CC2=CC=CC=C2O1
StdInChi
InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
StdInChiKey
YUTFQTAITWWGFH-UHFFFAOYSA-N
Molecular Weight
160.17
Exact Mass
160.052429494
Average Mass
160.169 Da
Monoisotopic Mass
160.052429494
Boiling Point
271.3±0.0 °C at 760 mmHg
Experimental Boiling Point
110-113 °C / 3 mm (307.0092-311.4125 °C / 760 mmHg)
Experimental Melting Point
71 °C
Flash Point
112.8±12.5 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization
51.0±3.0 kJ/mol
Refractive Index
1.588
Molar Refractivity
46.4±0.3 cm3
Polar Surface Area
30.2 Ų
Polarizability
18.4±0.5 10-24cm3
Surface Tension
41.7±3.0 dyne/cm
Molar Volume
137.9±3.0 cm3
Experimental Logp
1.203
Acd LogP
1.75
Acd LogD Ph55
2.09
Acd Bcf Ph55
22.92
Acd Koc Ph55
327.58
Acd LogD Ph74
2.09
Acd Bcf Ph74
22.92
Acd Koc Ph74
327.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Heavy Atom Count
12
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
2
H Bond Donors
0
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
188
Compound is Canonicalized
Yes

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