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36725-37-8 molecular structure
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6-(4-bromophenyl)-2,3,4,5-tetrahydropyridazin-3-one

ChemBase ID: 144807
Molecular Formular: C10H9BrN2O
Molecular Mass: 253.09526
Monoisotopic Mass: 251.98982492
SMILES and InChIs

SMILES:
c1cc(ccc1C1=NNC(=O)CC1)Br
Canonical SMILES:
O=C1CCC(=NN1)c1ccc(cc1)Br
InChI:
InChI=1S/C10H9BrN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)
InChIKey:
CDDNLMGOLYMTSF-UHFFFAOYSA-N

Cite this record

CBID:144807 http://www.chembase.cn/molecule-144807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-bromophenyl)-2,3,4,5-tetrahydropyridazin-3-one
IUPAC Traditional name
6-(4-bromophenyl)-4,5-dihydro-2H-pyridazin-3-one
Synonyms
6-(4-Bromophenyl)-4,5-dihydro-2H-pyridazin-3-one
6-(4-Bromophenyl)-4,5-dihydro-3(2H)-pyridazinone
6-(4-bromophenyl)-2,3,4,5-tetrahydropyridazin-3-one
6-(4-溴苯基)-4,5-二氢-2H-哒嗪-3-酮
6-(4-溴苯基)-4,5-二氢-3(2H)-哒嗪酮
CAS Number
36725-37-8
MDL Number
MFCD00203490
PubChem SID
24878886
162239019
PubChem CID
689108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 689108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.796299  H Acceptors
H Donor LogD (pH = 5.5) 1.7710576 
LogD (pH = 7.4) 1.771051  Log P 1.7710665 
Molar Refractivity 57.2562 cm3 Polarizability 21.726408 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
167-171 °C(lit.) expand Show data source
167-171°C expand Show data source
Hydrophobicity(logP)
2.806 expand Show data source
European Hazard Symbols
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
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H9BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546305 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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