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4231-62-3

4231-62-3

1-Benzoyl-1H-benzotriazole

Synonyms
  • 4231-62-3
  • 1-Benzoyl-1H-benzotriazole
  • (1H-Benzo[d][1,2,3]triazol-1-yl)(phenyl)methanone
  • benzotriazol-1-yl(phenyl)methanone
  • 1-BENZOYL-1H-BENZOTRIZOLE 97
Molecular Formula
C13H9N3O

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Molecular Formula
C13H9N3O
Iupac Name
benzotriazol-1-yl(phenyl)methanone
Canonical Smiles
C1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3N=N2
StdInChi
InChI=1S/C13H9N3O/c17-13(10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h1-9H
StdInChiKey
UJEMOXPSTTXLRE-UHFFFAOYSA-N
Molecular Weight
223.23
Exact Mass
223.074561919
Average Mass
223.230 Da
Monoisotopic Mass
223.074561919
Boiling Point
404.9±28.0 °C at 760 mmHg
Flash Point
198.7±24.0 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
65.6±3.0 kJ/mol
Refractive Index
1.680
Molar Refractivity
65.7±0.5 cm3
Polar Surface Area
47.8 Ų
Polarizability
26.1±0.5 10-24cm3
Surface Tension
54.0±7.0 dyne/cm
Molar Volume
173.9±7.0 cm3
Experimental Logp
1.211
xLogP3AA
2.7
Acd LogP
2.63
Acd LogD Ph55
2.06
Acd Bcf Ph55
21.62
Acd Koc Ph55
314.16
Acd LogD Ph74
2.06
Acd Bcf Ph74
21.62
Acd Koc Ph74
314.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Heavy Atom Count
17
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
4
H Bond Donors
0
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
288
Compound is Canonicalized
Yes

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