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90-16-4

90-16-4 structural image
Product Name: 1,2,3-BENZOTRIAZIN-4(3H)-ONE
Formula: C7H5N3O
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Tan solid; [HSDB] Off-white powder; [Alfa Aesar MSDS]
Color/Form Tan powder
Melting Point 210 °C (decomposes)
Solubility Sol in alkaline soln and organic bases
Vapor Pressure 0.00000114 [mmHg]
LogP log Kow= 0.83
Henry's Law Constant Henry's Law constant: 3.24X10-10 atm-cu m/mole @ 25 °C /Estimated/
Decomposition When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
Dissociation Constants pKa = 8.19
Other Experimental Properties Hydroxyl radical reaction rate constant: 5.83X10-12 cu cm/molecule sec @ 25 °C /Estimated/
Chemical Classes Nitrogen Compounds -> Other Nitrogen Rings

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P270:Do not eat, drink or smoke when using this product.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 147.13 g/mol
XLogP3 1.4
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 0
Exact Mass 147.043261791 g/mol
Monoisotopic Mass 147.043261791 g/mol
Topological Polar Surface Area 53.8 Ų
Heavy Atom Count 11
Formal Charge 0
Complexity 202
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
Compound Is Canonicalized Yes