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95-24-9

95-24-9

2-Amino-6-chlorobenzothiazole

Synonyms
  • 2-Amino-6-chlorobenzothiazole
  • 95-24-9
  • 6-Chlorobenzothiazol-2-ylamine
  • 6-Chloro-1,3-benzothiazol-2-amine
  • 2-Benzothiazolamine, 6-chloro-
Molecular Formula
C7H5ClN2S

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

Molecular Formula
C7H5ClN2S
Iupac Name
6-chloro-1,3-benzothiazol-2-amine
Canonical Smiles
C1=CC2=C(C=C1Cl)SC(=N2)N
StdInChi
InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
StdInChiKey
VMNXKIDUTPOHPO-UHFFFAOYSA-N
Appearance
Not Available
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 Boiling Point
344 °C
Experimental Melting Point
199-201 °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
2.278
Acd LogP
2.49
Acd LogD Ph55
2.61
Acd Bcf Ph55
56.79
Acd Koc Ph55
625.97
Acd LogD Ph74
2.61
Acd Bcf Ph74
57.14
Acd Koc Ph74
629.83
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

Related Article(s)

Aromatic Heterocycles: Introduction, classification and applicationsJul 20, 2022

Aromatic Heterocycles: Introduction, classification and applications

An aromatic heterocycle is a type of cyclic compound that has more than just carbon in it. Most heterocyclic molecules have carbon and other elements like nitrogen, oxygen, or sulphur in their structure.