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39217-08-8

39217-08-8

2-Chloropyridine-3,4-diamine

Synonyms
  • 2-chloropyridine-3,4-diamine
  • 39217-08-8
  • 2-CHLORO-3,4-DIAMINOPYRIDINE
  • 3,4-Diamino-2-chloropyridine
  • 2-Chloro-3,4-pyridinediamine
Molecular Formula
C5H6ClN3

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Molecular Formula
C5H6ClN3
Iupac Name
2-chloropyridine-3,4-diamine
Dtp Nci Cas Number
39217-08-8
Canonical Smiles
C1=CN=C(C(=C1N)N)Cl
StdInChi
InChI=1S/C5H6ClN3/c6-5-4(8)3(7)1-2-9-5/h1-2H,8H2,(H2,7,9)
StdInChiKey
PWOIYBVEDIFBEO-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
143.57
Exact Mass
143.0250249
Average Mass
143.574 Da
Monoisotopic Mass
143.0250249
Boiling Point
381.3±37.0 °C at 760 mmHg
Experimental Boiling Point
381.34 °C
Experimental Melting Point
158-163 °C
Flash Point
184.4±26.5 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
63.0±3.0 kJ/mol
Refractive Index
1.685
Molar Refractivity
37.7±0.3 cm3
Polar Surface Area
64.9 Ų
Polarizability
14.9±0.5 10-24cm3
Surface Tension
72.1±3.0 dyne/cm
Molar Volume
99.2±3.0 cm3
Experimental Logp
-0.448
xLogP3AA
0.5
Acd LogP
1.25
Acd LogD Ph55
0.74
Acd Bcf Ph55
2.12
Acd Koc Ph55
58.55
Acd LogD Ph74
0.77
Acd Bcf Ph74
2.25
Acd Koc Ph74
62.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Heavy Atom Count
9
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
3
H Bond Donors
4
Freely Rotating Bonds
0
Rule of 5 Violations
0
Formal Charge
0
Complexity
98.2
Compound is Canonicalized
Yes

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