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90-16-4 molecular structure
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3,4-dihydro-1,2,3-benzotriazin-4-one

ChemBase ID: 85671
Molecular Formular: C7H5N3O
Molecular Mass: 147.1341
Monoisotopic Mass: 147.0432618
SMILES and InChIs

SMILES:
n1nc2ccccc2c(=O)[nH]1
Canonical SMILES:
O=c1[nH]nnc2c1cccc2
InChI:
InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
InChIKey:
DMSSTTLDFWKBSX-UHFFFAOYSA-N

Cite this record

CBID:85671 http://www.chembase.cn/molecule-85671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-1,2,3-benzotriazin-4-one
IUPAC Traditional name
3H-1,2,3-benzotriazin-4-one
Synonyms
4-Ketobenzo-1,2,3(3H)-triazine
1,2,3-Benzotriazin-4(3H)one
3H-Benzo[d][1,2,3]triazin-4-one
3,4-dihydro-1,2,3-benzotriazin-4-one
benzo[d][1,2,3]triazin-4(3H)-one
1,2,3-Benzotriazin-4(3H)-one
3,4-Dihydro-1,2,3-benzotriazin-4-one
1,2,3-Benzotriazin-4(3H)-one
1,2,3-苯并三嗪-4-酮
1,2,3-苯并三嗪-4(3H)-酮
CAS Number
90-16-4
EC Number
201-971-5
MDL Number
MFCD00052387
Beilstein Number
124996
PubChem SID
162072787
24860827
PubChem CID
7006

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.089514  H Acceptors
H Donor LogD (pH = 5.5) 1.7889743 
LogD (pH = 7.4) 1.7881986  Log P 1.7889842 
Molar Refractivity 43.1811 cm3 Polarizability 14.135948 Å3
Polar Surface Area 53.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139 - 143°C expand Show data source
216-218 °C(lit.) expand Show data source
216-224°C expand Show data source
222-224°C expand Show data source
Hydrophobicity(logP)
0.838 expand Show data source
Storage Warning
Harmful/Irritant/Teratogenic expand Show data source
RTECS
DM0800000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/22-62 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
9-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H332-H361 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P281-P301+P310-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H5N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 340545 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Thermolysis with loss of N2 gives a reactive keteneimine intermediate which undergoes [4+2] cycloaddition reactions: Tetrahedron Lett., 3465 (1966). For similar reaction with scheme, see Isatoic anhydride, A14603.
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PATENTS

PATENTS

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INTERNET

INTERNET

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