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39893-80-6

39893-80-6

4-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine

Synonyms
  • 39893-80-6
  • 2-Amino-4-(3,4-dichlorophenyl)thiazole
  • 4-(3,4-dichlorophenyl)thiazol-2-amine
  • 4-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
  • 4-(3,4-Dichloro-phenyl)-thiazol-2-ylamine
Molecular Formula
C9H6Cl2N2S

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Molecular Formula
C9H6Cl2N2S
Iupac Name
4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
Canonical Smiles
C1=CC(=C(C=C1C2=CSC(=N2)N)Cl)Cl
StdInChi
InChI=1S/C9H6Cl2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
StdInChiKey
UWAXMUSNRIUHRQ-UHFFFAOYSA-N
Appearance
White powder
Molecular Weight
245.13
Exact Mass
243.9628748
Average Mass
245.128 Da
Monoisotopic Mass
243.9628748
Boiling Point
420.7±30.0 °C at 760 mmHg
Experimental Boiling Point
420.7 °C
Flash Point
208.3±24.6 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization
67.5±3.0 kJ/mol
Refractive Index
1.673
Molar Refractivity
61.3±0.3 cm3
Polar Surface Area
67.2 Ų
Polarizability
24.3±0.5 10-24cm3
Surface Tension
60.1±3.0 dyne/cm
Molar Volume
163.6±3.0 cm3
Experimental Logp
3.307
xLogP3AA
3.5
Acd LogP
3.15
Acd LogD Ph55
3.40
Acd Bcf Ph55
225.65
Acd Koc Ph55
1679.86
Acd LogD Ph74
3.40
Acd Bcf Ph74
227.31
Acd Koc Ph74
1692.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Heavy Atom Count
14
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
2
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
205
Compound is Canonicalized
Yes

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