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130723-54-5

130723-54-5

3-Iodophenylacetonitrile

Synonyms
  • 3-Iodophenylacetonitrile
  • 130723-54-5
  • 2-(3-iodophenyl)acetonitrile
  • 3-Iodobenzyl cyanide
  • Benzeneacetonitrile, 3-iodo-
Molecular Formula
C8H6IN

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Molecular Formula
C8H6IN
Iupac Name
2-(3-iodophenyl)acetonitrile
Canonical Smiles
C1=CC(=CC(=C1)I)CC#N
StdInChi
InChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
StdInChiKey
LVOKGAHCTHNWIL-UHFFFAOYSA-N
Molecular Weight
243.04
Exact Mass
242.95450
Average Mass
243.044 Da
Monoisotopic Mass
242.95450
Boiling Point
308.6±25.0 °C at 760 mmHg
Experimental Boiling Point
138 ° / 12 mm (296.7201 °C / 760 mmHg)
Experimental Melting Point
34 °C
Flash Point
140.4±23.2 °C
Density
1.8±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
54.9±3.0 kJ/mol
Refractive Index
1.624
Molar Refractivity
48.6±0.3 cm3
Polar Surface Area
23.8 Ų
Polarizability
19.3±0.5 10-24cm3
Surface Tension
50.9±3.0 dyne/cm
Molar Volume
137.7±3.0 cm3
Experimental Logp
1.543
Acd LogP
2.48
Acd LogD Ph55
2.63
Acd Bcf Ph55
59.26
Acd Koc Ph55
646.45
Acd LogD Ph74
2.63
Acd Bcf Ph74
59.26
Acd Koc Ph74
646.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Heavy Atom Count
10
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
1
H Bond Donors
0
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
147
Compound is Canonicalized
Yes

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