100-54-9
100-54-9
3-Cyanopyridine
Synonyms
- 3-cyanopyridine
- Nicotinonitrile
- 100-54-9
- 3-PYRIDINECARBONITRILE
- pyridine-3-carbonitrile
Molecular Formula
C6H4N2
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Molecular Formula
C6H4N2
Iupac Name
pyridine-3-carbonitrile
Dtp Nci Cas Number
100-54-9
Canonical Smiles
C1=CC(=CN=C1)C#N
StdInChi
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
StdInChiKey
GZPHSAQLYPIAIN-UHFFFAOYSA-N
Appearance
white solid
Molecular Weight
104.11
Exact Mass
104.037448136
Average Mass
104.109 Da
Monoisotopic Mass
104.037448136
Boiling Point
203.0±13.0 °C at 760 mmHg
Experimental Boiling Point
206-208 °C
Experimental Melting Point
50 °C
Flash Point
84.4±0.0 °C
Density
1.1±0.1 g/cm3
Vapour Pressure
0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization
43.9±3.0 kJ/mol
Refractive Index
1.540
Molar Refractivity
29.1±0.4 cm3
Polar Surface Area
36.7 Ų
Polarizability
11.5±0.5 10-24cm3
Surface Tension
51.4±5.0 dyne/cm
Molar Volume
92.8±5.0 cm3
Acd LogP
0.50
Acd LogD Ph55
0.52
Acd Bcf Ph55
1.48
Acd Koc Ph55
45.99
Acd LogD Ph74
0.52
Acd Bcf Ph74
1.48
Acd Koc Ph74
45.99
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Heavy Atom Count
8
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
111
Compound is Canonicalized
Yes
