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289039-21-0 molecular structure
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3-bromo-5-iodobenzonitrile

ChemBase ID: 90926
Molecular Formular: C7H3BrIN
Molecular Mass: 307.91389
Monoisotopic Mass: 306.8493591
SMILES and InChIs

SMILES:
N#Cc1cc(cc(c1)I)Br
Canonical SMILES:
N#Cc1cc(Br)cc(c1)I
InChI:
InChI=1S/C7H3BrIN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey:
LHQMIDOWAGGZMD-UHFFFAOYSA-N

Cite this record

CBID:90926 http://www.chembase.cn/molecule-90926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-iodobenzonitrile
IUPAC Traditional name
3-bromo-5-iodobenzonitrile
Synonyms
3-Bromo-5-iodobenzonitrile
CAS Number
289039-21-0
PubChem SID
162077630
PubChem CID
45073541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR63033 external link Add to cart Please log in.
Data Source Data ID
PubChem 45073541 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 20.430164 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful/Light Sensitive/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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