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13697-89-7 molecular structure
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1,3-difluoro-2-iodobenzene

ChemBase ID: 15074
Molecular Formular: C6H3F2I
Molecular Mass: 239.9892964
Monoisotopic Mass: 239.92475454
SMILES and InChIs

SMILES:
c1(cccc(c1I)F)F
Canonical SMILES:
Fc1cccc(c1I)F
InChI:
InChI=1S/C6H3F2I/c7-4-2-1-3-5(8)6(4)9/h1-3H
InChIKey:
VQMXWPLTZBKNEH-UHFFFAOYSA-N

Cite this record

CBID:15074 http://www.chembase.cn/molecule-15074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-difluoro-2-iodobenzene
IUPAC Traditional name
1,3-difluoro-2-iodobenzene
Synonyms
2,6-Difluoroiodobenzene
1,3-Difluoro-2-iodobenzene
1,3-Difluoro-2-iodobenzene
CAS Number
13697-89-7
MDL Number
MFCD04039247
PubChem SID
160978381
PubChem CID
2782738

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1875942  LogD (pH = 7.4) 3.1875942 
Log P 3.1875942  Molar Refractivity 39.8533 cm3
Polarizability 15.277538 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
24°C expand Show data source
Boiling Point
71°C/14.25mm expand Show data source
71°C?14.25mm expand Show data source
Storage Warning
IRRITANT expand Show data source
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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