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38220-75-6

38220-75-6

1-(5-Bromo-1-benzofuran-2-yl)ethanone

Synonyms
  • 38220-75-6
  • 1-(5-bromo-1-benzofuran-2-yl)ethanone
  • 1-(5-bromobenzofuran-2-yl)ethanone
  • 2-acetyl-5-bromobenzo[b]furan
  • ethanone, 1-(5-bromo-2-benzofuranyl)-
Molecular Formula
C10H7BrO2

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Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C10H7BrO2
Iupac Name
1-(5-bromo-1-benzofuran-2-yl)ethanone
Canonical Smiles
CC(=O)C1=CC2=C(O1)C=CC(=C2)Br
StdInChi
InChI=1S/C10H7BrO2/c1-6(12)10-5-7-4-8(11)2-3-9(7)13-10/h2-5H,1H3
StdInChiKey
YPIQPBGNNXXKNI-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
239.06
Exact Mass
237.96294
Average Mass
239.065 Da
Monoisotopic Mass
237.96294
Boiling Point
314.4±22.0 °C at 760 mmHg
Experimental Melting Point
111 °C
Flash Point
144.0±22.3 °C
Density
1.6±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
55.6±3.0 kJ/mol
Refractive Index
1.620
Molar Refractivity
54.1±0.3 cm3
Polar Surface Area
30.2 Ų
Polarizability
21.5±0.5 10-24cm3
Surface Tension
45.8±3.0 dyne/cm
Molar Volume
154.1±3.0 cm3
Experimental Logp
1.745
xLogP3AA
3
Acd LogP
2.52
Acd LogD Ph55
2.87
Acd Bcf Ph55
88.96
Acd Koc Ph55
864.66
Acd LogD Ph74
2.87
Acd Bcf Ph74
88.96
Acd Koc Ph74
864.66
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Heavy Atom Count
13
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
217
Compound is Canonicalized
Yes

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