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948549-53-9 molecular structure
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3-bromo-4-chlorobenzonitrile

ChemBase ID: 52277
Molecular Formular: C7H3BrClN
Molecular Mass: 216.46242
Monoisotopic Mass: 214.91373878
SMILES and InChIs

SMILES:
C(#N)c1cc(c(cc1)Cl)Br
Canonical SMILES:
N#Cc1ccc(c(c1)Br)Cl
InChI:
InChI=1S/C7H3BrClN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey:
GTTSCQCUEKBTNZ-UHFFFAOYSA-N

Cite this record

CBID:52277 http://www.chembase.cn/molecule-52277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-chlorobenzonitrile
IUPAC Traditional name
3-bromo-4-chlorobenzonitrile
Synonyms
3-Bromo-4-chlorobenzonitrile
CAS Number
948549-53-9
MDL Number
MFCD09025661
PubChem SID
162057040
PubChem CID
29939720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29939720 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 16.951181 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.011 expand Show data source
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
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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