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52107-66-1 molecular structure
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3-iodo-2-methylbenzonitrile

ChemBase ID: 52463
Molecular Formular: C8H6IN
Molecular Mass: 243.04441
Monoisotopic Mass: 242.9544972
SMILES and InChIs

SMILES:
C(#N)c1c(c(ccc1)I)C
Canonical SMILES:
N#Cc1cccc(c1C)I
InChI:
InChI=1S/C8H6IN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
InChIKey:
ZCBCXMRTOKVFQF-UHFFFAOYSA-N

Cite this record

CBID:52463 http://www.chembase.cn/molecule-52463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-2-methylbenzonitrile
IUPAC Traditional name
3-iodo-2-methylbenzonitrile
Synonyms
3-Iodo-2-methylbenzonitrile
CAS Number
52107-66-1
MDL Number
MFCD09025696
PubChem SID
162057226
PubChem CID
23091876

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 23091876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2717078  LogD (pH = 7.4) 3.2717078 
Log P 3.2717078  Molar Refractivity 50.1833 cm3
Polarizability 19.052921 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)
Melting Point
51-53°C 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
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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