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240400-95-7 molecular structure
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6-bromo-1,4-dichlorophthalazine

ChemBase ID: 63487
Molecular Formular: C8H3BrCl2N2
Molecular Mass: 277.93282
Monoisotopic Mass: 275.88566547
SMILES and InChIs

SMILES:
c1(cc2c(nnc(c2cc1)Cl)Cl)Br
Canonical SMILES:
Brc1ccc2c(c1)c(Cl)nnc2Cl
InChI:
InChI=1S/C8H3BrCl2N2/c9-4-1-2-5-6(3-4)8(11)13-12-7(5)10/h1-3H
InChIKey:
MRUUOENIWOPHLR-UHFFFAOYSA-N

Cite this record

CBID:63487 http://www.chembase.cn/molecule-63487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1,4-dichlorophthalazine
IUPAC Traditional name
6-bromo-1,4-dichlorophthalazine
Synonyms
6-Bromo-1,4-dichlorophthalazine
CAS Number
240400-95-7
MDL Number
MFCD16037285
PubChem SID
162029226
PubChem CID
22744454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068805 external link Add to cart Please log in.
Data Source Data ID
PubChem 22744454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1824765  LogD (pH = 7.4) 3.1824765 
Log P 3.1824765  Molar Refractivity 59.5696 cm3
Polarizability 22.83248 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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