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16218-28-3 molecular structure
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2,7-diiodo-9H-fluorene

ChemBase ID: 151358
Molecular Formular: C13H8I2
Molecular Mass: 418.01156
Monoisotopic Mass: 417.87154626
SMILES and InChIs

SMILES:
c1cc2c(cc1I)Cc1c2ccc(c1)I
Canonical SMILES:
Ic1ccc2c(c1)Cc1c2ccc(c1)I
InChI:
InChI=1S/C13H8I2/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7H,5H2
InChIKey:
YCWGCTPMBCOCLT-UHFFFAOYSA-N

Cite this record

CBID:151358 http://www.chembase.cn/molecule-151358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7-diiodo-9H-fluorene
IUPAC Traditional name
2,7-diiodo-9H-fluorene
Synonyms
2,7-Diiodofluorene
2,7-二碘芴
CAS Number
16218-28-3
MDL Number
MFCD00040153
PubChem SID
162245512
24878922
PubChem CID
634493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
546771 external link Add to cart Please log in.
Data Source Data ID
PubChem 634493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.342632  H Acceptors
H Donor LogD (pH = 5.5) 5.5969086 
LogD (pH = 7.4) 5.5969086  Log P 5.5969086 
Molar Refractivity 81.5984 cm3 Polarizability 32.44472 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216-218 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H8I2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546771 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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