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1245648-93-4 molecular structure
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2-bromo-6-iodobenzonitrile

ChemBase ID: 70781
Molecular Formular: C7H3BrIN
Molecular Mass: 307.91389
Monoisotopic Mass: 306.8493591
SMILES and InChIs

SMILES:
C(#N)c1c(cccc1I)Br
Canonical SMILES:
N#Cc1c(Br)cccc1I
InChI:
InChI=1S/C7H3BrIN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
InChIKey:
LXIBANSYVFWOAR-UHFFFAOYSA-N

Cite this record

CBID:70781 http://www.chembase.cn/molecule-70781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-iodobenzonitrile
IUPAC Traditional name
2-bromo-6-iodobenzonitrile
Synonyms
2-Bromo-6-iodobenzonitrile
CAS Number
1245648-93-4
MDL Number
MFCD16619725
PubChem SID
162036491
PubChem CID
46941313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46941313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.527039  LogD (pH = 7.4) 3.527039 
Log P 3.527039  Molar Refractivity 52.7649 cm3
Polarizability 20.439322 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
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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