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19952-47-7

19952-47-7

2-Amino-4-chlorobenzothiazole

Synonyms
  • 2-AMINO-4-CHLOROBENZOTHIAZOLE
  • 19952-47-7
  • 4-Chloro-1,3-benzothiazol-2-amine
  • 4-chlorobenzo[d]thiazol-2-amine
  • 2-Benzothiazolamine, 4-chloro-
Molecular Formula
C7H5ClN2S

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Identifying information of the product such as name, CAS number, structure or description

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Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C7H5ClN2S
Iupac Name
4-chloro-1,3-benzothiazol-2-amine
Canonical Smiles
C1=CC2=C(C(=C1)Cl)N=C(S2)N
StdInChi
InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
StdInChiKey
OEQQFQXMCPMEIH-UHFFFAOYSA-N
Appearance
White Powder
Molecular Weight
184.65
Exact Mass
183.9861970
Average Mass
184.646 Da
Monoisotopic Mass
183.9861970
Boiling Point
344.3±34.0 °C at 760 mmHg
Experimental Melting Point
203 °C
Flash Point
162.0±25.7 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
58.8±3.0 kJ/mol
Refractive Index
1.763
Molar Refractivity
49.7±0.3 cm3
Polar Surface Area
67.2 Ų
Polarizability
19.7±0.5 10-24cm3
Surface Tension
71.3±3.0 dyne/cm
Molar Volume
120.5±3.0 cm3
Experimental Logp
2.239
xLogP3AA
2.7
Acd LogP
2.49
Acd LogD Ph55
2.61
Acd Bcf Ph55
57.12
Acd Koc Ph55
629.61
Acd LogD Ph74
2.61
Acd Bcf Ph74
57.15
Acd Koc Ph74
629.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Heavy Atom Count
11
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
0
Rule of 5 Violations
0
Formal Charge
0
Complexity
155
Compound is Canonicalized
Yes

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