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57353-93-2 molecular structure
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4-(4-methoxyphenyl)-1,2-dihydrophthalazin-1-one

ChemBase ID: 140064
Molecular Formular: C15H12N2O2
Molecular Mass: 252.26798
Monoisotopic Mass: 252.08987763
SMILES and InChIs

SMILES:
COc1ccc(cc1)c1c2ccccc2c(=O)[nH]n1
Canonical SMILES:
COc1ccc(cc1)c1n[nH]c(=O)c2c1cccc2
InChI:
InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(18)17-16-14/h2-9H,1H3,(H,17,18)
InChIKey:
RYLLTTFNKPGBNO-UHFFFAOYSA-N

Cite this record

CBID:140064 http://www.chembase.cn/molecule-140064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
4-(4-methoxyphenyl)-2H-phthalazin-1-one
Synonyms
4-(4-Methoxyphenyl)-1-(2H)-phthalazinone
4-(4-methoxyphenyl)-1,2-dihydrophthalazin-1-one
4-(4-甲氧苯基)-1-(2H)-酞嗪酮
CAS Number
57353-93-2
MDL Number
MFCD02660689
PubChem SID
24878940
162234308
PubChem CID
689103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 689103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 72.6322 cm3 Polarizability 27.080526 Å3
Polar Surface Area 50.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 11.012257 
H Acceptors H Donor
LogD (pH = 5.5) 2.579067  LogD (pH = 7.4) 2.5789745 
Log P 2.5790684 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238 - 240°C expand Show data source
240-244 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.216 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
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
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
98% expand Show data source
Empirical Formula (Hill Notation)
C15H12N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 548839 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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