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1529-41-5

1529-41-5

3-Chlorobenzyl cyanide

Synonyms
  • 3-Chlorobenzyl cyanide
  • 1529-41-5
  • (3-Chlorophenyl)acetonitrile
  • 3-Chlorophenylacetonitrile
  • 2-(3-chlorophenyl)acetonitrile
Molecular Formula
C8H6ClN

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Molecular Formula
C8H6ClN
Iupac Name
2-(3-chlorophenyl)acetonitrile
Canonical Smiles
C1=CC(=CC(=C1)Cl)CC#N
StdInChi
InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
StdInChiKey
GTIKLPYCSAMPNG-UHFFFAOYSA-N
Appearance
Colorless Liqiud
Molecular Weight
151.59
Exact Mass
151.0188769
Average Mass
151.593 Da
Monoisotopic Mass
151.0188769
Boiling Point
270.0±0.0 °C at 760 mmHg
Experimental Boiling Point
134-136 deg C / 10 mm (298.0467-300.7794 °C / 760 mmHg)
Experimental Melting Point
11-13 °C
Flash Point
107.7±15.4 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization
50.8±3.0 kJ/mol
Refractive Index
1.549
Molar Refractivity
40.6±0.3 cm3
Polar Surface Area
23.8 Ų
Polarizability
16.1±0.5 10-24cm3
Surface Tension
43.7±3.0 dyne/cm
Molar Volume
127.6±3.0 cm3
Experimental Logp
1.097
Acd LogP
2.04
Acd LogD Ph55
2.11
Acd Bcf Ph55
23.46
Acd Koc Ph55
333.06
Acd LogD Ph74
2.11
Acd Bcf Ph74
23.46
Acd Koc Ph74
333.06
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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