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90814-91-8

90814-91-8

7-Bromo-2H-benzo[B][1,4]thiazin-3(4H)-one

Synonyms
  • 90814-91-8
  • 7-BROMO-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE
  • 7-bromo-2H-1,4-benzothiazin-3(4H)-one
  • 7-bromo-4H-1,4-benzothiazin-3-one
  • 7-Bromo-2H-[1,4]-benzothiazin-3(4H)-one
Molecular Formula
C8H6BrNOS

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Molecular Formula
C8H6BrNOS
Iupac Name
7-bromo-4H-1,4-benzothiazin-3-one
Canonical Smiles
C1C(=O)NC2=C(S1)C=C(C=C2)Br
StdInChi
InChI=1S/C8H6BrNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
StdInChiKey
MDFPWMKBRDOSGB-UHFFFAOYSA-N
Molecular Weight
244.11
Exact Mass
242.93535
Average Mass
244.108 Da
Monoisotopic Mass
242.93535
Boiling Point
397.2±42.0 °C at 760 mmHg
Experimental Boiling Point
397.2 °C
Experimental Melting Point
210-214 °C (Literature)
Flash Point
194.0±27.9 °C
Density
1.7±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
64.8±3.0 kJ/mol
Refractive Index
1.657
Molar Refractivity
53.1±0.3 cm3
Polar Surface Area
54.4 Ų
Polarizability
21.1±0.5 10-24cm3
Surface Tension
52.8±3.0 dyne/cm
Molar Volume
144.5±3.0 cm3
Experimental Logp
1.042
xLogP3AA
2.1
Acd LogP
2.24
Acd LogD Ph55
2.76
Acd Bcf Ph55
73.71
Acd Koc Ph55
755.73
Acd LogD Ph74
2.76
Acd Bcf Ph74
73.70
Acd Koc Ph74
755.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
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
1
Freely Rotating Bonds
0
Rule of 5 Violations
0
Formal Charge
0
Complexity
200
Compound is Canonicalized
Yes

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