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2010-06-2

2010-06-2

2-Amino-4-phenylthiazole

Synonyms
  • 4-Phenylthiazol-2-amine
  • 2-AMINO-4-PHENYLTHIAZOLE
  • 2010-06-2
  • 4-Phenyl-1,3-thiazol-2-amine
  • Phenthiazamine
Molecular Formula
C9H8N2S

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Molecular Formula
C9H8N2S
Iupac Name
4-phenyl-1,3-thiazol-2-amine
Dtp Nci Cas Number
2010-06-2
Canonical Smiles
C1=CC=C(C=C1)C2=CSC(=N2)N
StdInChi
InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
StdInChiKey
PYSJLPAOBIGQPK-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
176.24
Exact Mass
176.04081944
Average Mass
176.238 Da
Monoisotopic Mass
176.04081944
Boiling Point
363.4±11.0 °C at 760 mmHg
Experimental Melting Point
148-152 °C
Flash Point
173.6±19.3 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
60.9±3.0 kJ/mol
Refractive Index
1.660
Molar Refractivity
51.6±0.3 cm3
Polar Surface Area
67.2 Ų
Polarizability
20.4±0.5 10-24cm3
Surface Tension
57.0±3.0 dyne/cm
Molar Volume
139.7±3.0 cm3
Experimental Logp
2.088
xLogP3AA
2.3
Acd LogP
2.14
Acd LogD Ph55
2.00
Acd Bcf Ph55
19.12
Acd Koc Ph55
282.35
Acd LogD Ph74
2.03
Acd Bcf Ph74
20.39
Acd Koc Ph74
301.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Heavy Atom Count
12
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
146
Compound is Canonicalized
Yes

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