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162715-93-7 molecular structure
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1,4-didodecyl-2,5-diiodobenzene

ChemBase ID: 141961
Molecular Formular: C30H52I2
Molecular Mass: 666.54282
Monoisotopic Mass: 666.21584766
SMILES and InChIs

SMILES:
CCCCCCCCCCCCc1cc(c(cc1I)CCCCCCCCCCCC)I
Canonical SMILES:
CCCCCCCCCCCCc1cc(I)c(cc1I)CCCCCCCCCCCC
InChI:
InChI=1S/C30H52I2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-30(32)28(26-29(27)31)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKey:
BONMOXZHNZXHRN-UHFFFAOYSA-N

Cite this record

CBID:141961 http://www.chembase.cn/molecule-141961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-didodecyl-2,5-diiodobenzene
IUPAC Traditional name
1,4-didodecyl-2,5-diiodobenzene
Synonyms
2,5-Didodecyl-1,4-diiodobenzene
2,5-Dilauryl-1,4-diiodobenzene
1,4-Didodecyl-2,5-diiodobenzene
1,4-双十二烷基-2,5-二碘苯
CAS Number
162715-93-7
MDL Number
MFCD05865206
PubChem SID
162236193
24882821
PubChem CID
11072402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
637033 external link Add to cart Please log in.
Data Source Data ID
PubChem 11072402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.638488  LogD (pH = 7.4) 14.638488 
Log P 14.638488  Molar Refractivity 164.0874 cm3
Polarizability 64.2711 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 22  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~70 °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
Empirical Formula (Hill Notation)
C30H52I2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637033 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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