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119-39-1 molecular structure
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1,2-dihydrophthalazin-1-one

ChemBase ID: 53522
Molecular Formular: C8H6N2O
Molecular Mass: 146.14604
Monoisotopic Mass: 146.04801282
SMILES and InChIs

SMILES:
n1[nH]c(=O)c2c(c1)cccc2
Canonical SMILES:
O=c1[nH]ncc2c1cccc2
InChI:
InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
InChIKey:
IJAPPYDYQCXOEF-UHFFFAOYSA-N

Cite this record

CBID:53522 http://www.chembase.cn/molecule-53522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dihydrophthalazin-1-one
IUPAC Traditional name
phthalazinone
Synonyms
1(2H)-Phthalazinone
Benzo[d]pyridazin-1(2H)one
Phthalazone
1,2H-PHTHALAZONE
1,2-Dihydro-1-oxophthalazine
Benzo[d]pyridazin-1(2H)-one
Phthalazone
Phthalazin-1(2H)-one
1-(2H)-酞嗪酮
1-羟基酞嗪
CAS Number
119-39-1
EC Number
204-319-8
MDL Number
MFCD00006892
Beilstein Number
3654
PubChem SID
162058285
24898468
PubChem CID
8394

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.129209  H Acceptors
H Donor LogD (pH = 5.5) 0.9898879 
LogD (pH = 7.4) 0.98981714  Log P 0.9898889 
Molar Refractivity 42.1775 cm3 Polarizability 14.992212 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183-185 °C(lit.) expand Show data source
183-185°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
RTECS
TH9185000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
R:22 expand Show data source
Safety Statements
22-24/25 expand Show data source
S:46 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6N2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216638 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P39001 external link
Packaging
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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