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628-21-7 molecular structure
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1,4-diiodobutane

ChemBase ID: 146560
Molecular Formular: C4H8I2
Molecular Mass: 309.91526
Monoisotopic Mass: 309.87154626
SMILES and InChIs

SMILES:
C(CCI)CI
Canonical SMILES:
ICCCCI
InChI:
InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2
InChIKey:
ROUYUBHVBIKMQO-UHFFFAOYSA-N

Cite this record

CBID:146560 http://www.chembase.cn/molecule-146560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diiodobutane
IUPAC Traditional name
butane, 1,4-diiodo-
Synonyms
1,4-Diiodobutane
1,4-Diiodobutane
Tetramethylene diiodide
四亚甲基二碘
1,4-二碘代丁烷
1,4-二碘丁烷
CAS Number
628-21-7
EC Number
211-032-1
MDL Number
MFCD00001099
Beilstein Number
1098276
PubChem SID
24863710
162240754
24893380
PubChem CID
12337

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.309373  LogD (pH = 7.4) 3.309373 
Log P 3.309373  Molar Refractivity 46.63 cm3
Polarizability 18.599262 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
5-7°C expand Show data source
6 °C(lit.) expand Show data source
Boiling Point
108-110°C/10mm expand Show data source
147-152 °C/26 mmHg(lit.) expand Show data source
Density
2.35 g/mL at 25 °C(lit.) expand Show data source
2.350 expand Show data source
Refractive Index
1.6212 expand Show data source
n20/D 1.621 expand Show data source
n20/D 1.621(lit.) expand Show data source
Transition Temperature
solidification point 6 °C(lit.) expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
EJ9200000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
95+% expand Show data source
99%, stab. with copper expand Show data source
Grade
purum expand Show data source
Contains
copper as stabilizer expand Show data source
copper turnings as stabilizer expand Show data source
Linear Formula
I(CH2)4I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D122602 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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