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278176-06-0 molecular structure
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2,7-diiodo-9,9-dioctyl-9H-fluorene

ChemBase ID: 140140
Molecular Formular: C29H40I2
Molecular Mass: 642.43684
Monoisotopic Mass: 642.12194728
SMILES and InChIs

SMILES:
CCCCCCCCC1(c2cc(ccc2c2c1cc(cc2)I)I)CCCCCCCC
Canonical SMILES:
CCCCCCCCC1(CCCCCCCC)c2cc(I)ccc2c2c1cc(I)cc2
InChI:
InChI=1S/C29H40I2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKey:
AZXJTFHMYPUMPP-UHFFFAOYSA-N

Cite this record

CBID:140140 http://www.chembase.cn/molecule-140140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7-diiodo-9,9-dioctyl-9H-fluorene
IUPAC Traditional name
2,7-diiodo-9,9-dioctylfluorene
Synonyms
2,7-Diiodo-9,9-dioctyl-9H-fluorene
2,7-二碘-9,9-二辛基-9H-芴
CAS Number
278176-06-0
MDL Number
MFCD03094033
PubChem SID
24878923
162234384
PubChem CID
4448599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
546798 external link Add to cart Please log in.
Data Source Data ID
PubChem 4448599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.407936  LogD (pH = 7.4) 12.407936 
Log P 12.407936  Molar Refractivity 165.5305 cm3
Polarizability 61.62448 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55-57 °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
97% expand Show data source
Empirical Formula (Hill Notation)
C29H40I2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546798 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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