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1445-69-8 molecular structure
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1,2,3,4-tetrahydrophthalazine-1,4-dione

ChemBase ID: 121938
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
[nH]1[nH]c(=O)c2c(c1=O)cccc2
Canonical SMILES:
O=c1[nH][nH]c(=O)c2c1cccc2
InChI:
InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)8(12)10-9-7/h1-4H,(H,9,11)(H,10,12)
InChIKey:
KGLPWQKSKUVKMJ-UHFFFAOYSA-N

Cite this record

CBID:121938 http://www.chembase.cn/molecule-121938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydrophthalazine-1,4-dione
IUPAC Traditional name
2,3-dihydrophthalazine-1,4-dione
Synonyms
2,3-dihydrophthalazine-1,4-dione
2,3-Dihydro-1,4-phthalazinedione
Phthalhydrazide
双酮酞嗪
邻苯二甲酰肼
CAS Number
1445-69-8
EC Number
215-893-4
MDL Number
MFCD00006888
Beilstein Number
135926
PubChem SID
162216291
24898463
PubChem CID
219401

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.433502  H Acceptors
H Donor LogD (pH = 5.5) 0.115365356 
LogD (pH = 7.4) 0.115365006  Log P 0.11536536 
Molar Refractivity 42.6148 cm3 Polarizability 15.322258 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
342-345°C expand Show data source
RTECS
TH8890080 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
ReagentPlus® expand Show data source
Empirical Formula (Hill Notation)
C8H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P38803 external link
Packaging
25 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Precursor, by oxidation, e.g. with lead(IV) acetate or t-butyl hypochlorite, of the reactive azadienophile, phthalazine-1,4-dione: J. Am. Chem. Soc., 84, 966 (1962); J. Org. Chem., 25, 1724 (1960); 27, 1115 (1962); 31, 3862 (1966), which also undergoes (last ref.) a (2 + 2)-cycloaddition reaction with indene.
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PATENTS

PATENTS

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INTERNET

INTERNET

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