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76462-38-9 molecular structure
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4-(4-bromophenyl)-1,2-dihydrophthalazin-1-one

ChemBase ID: 91008
Molecular Formular: C14H9BrN2O
Molecular Mass: 301.13806
Monoisotopic Mass: 299.98982492
SMILES and InChIs

SMILES:
[nH]1c(=O)c2ccccc2c(n1)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)c1n[nH]c(=O)c2c1cccc2
InChI:
InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(18)17-16-13/h1-8H,(H,17,18)
InChIKey:
ZISOEGMOUGUEMP-UHFFFAOYSA-N

Cite this record

CBID:91008 http://www.chembase.cn/molecule-91008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
4-(4-bromophenyl)-2H-phthalazin-1-one
Synonyms
4-(4-Bromophenyl)phthalazin-1(2H)-one 97%
4-(4-Bromophenyl)-1(2H)-phthalazinone
4-(4-bromophenyl)phthalazin-1(2H)-one
4-(4-溴苯基)-1(2H)-酞嗪酮
CAS Number
76462-38-9
MDL Number
MFCD02660631
PubChem SID
24878026
162077712
PubChem CID
689072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 689072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.01075  H Acceptors
H Donor LogD (pH = 5.5) 3.505491 
LogD (pH = 7.4) 3.505398  Log P 3.5054922 
Molar Refractivity 73.7918 cm3 Polarizability 27.324291 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
269.5-273.5 °C(lit.) expand Show data source
269.5-273.5°C expand Show data source
Hydrophobicity(logP)
3.706 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Empirical Formula (Hill Notation)
C14H9BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 534234 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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