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57381-49-4 molecular structure
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2-bromo-4-chlorobenzonitrile

ChemBase ID: 52275
Molecular Formular: C7H3BrClN
Molecular Mass: 216.46242
Monoisotopic Mass: 214.91373878
SMILES and InChIs

SMILES:
C(#N)c1c(cc(cc1)Cl)Br
Canonical SMILES:
N#Cc1ccc(cc1Br)Cl
InChI:
InChI=1S/C7H3BrClN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey:
PEAQTMSQUXACRN-UHFFFAOYSA-N

Cite this record

CBID:52275 http://www.chembase.cn/molecule-52275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-chlorobenzonitrile
IUPAC Traditional name
2-bromo-4-chlorobenzonitrile
Synonyms
2-Bromo-4-chlorobenzonitrile
CAS Number
57381-49-4
MDL Number
MFCD00158966
PubChem SID
162057038
PubChem CID
23498524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 23498524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2021394  LogD (pH = 7.4) 3.2021394 
Log P 3.2021394  Molar Refractivity 44.2072 cm3
Polarizability 16.94086 Å3 Polar Surface Area 23.79 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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