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626-00-6 molecular structure
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1,3-diiodobenzene

ChemBase ID: 8857
Molecular Formular: C6H4I2
Molecular Mass: 329.9049
Monoisotopic Mass: 329.84024613
SMILES and InChIs

SMILES:
c1cc(cc(c1)I)I
Canonical SMILES:
Ic1cccc(c1)I
InChI:
InChI=1S/C6H4I2/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey:
SFPQFQUXAJOWNF-UHFFFAOYSA-N

Cite this record

CBID:8857 http://www.chembase.cn/molecule-8857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diiodobenzene
IUPAC Traditional name
1,3-diiodobenzene
Synonyms
1,3-Diiodobenzene
m-Diiodobenzene
1,3-Diiodobenzene
1,3-二碘苯
CAS Number
626-00-6
EC Number
210-921-1
MDL Number
MFCD00041731
Beilstein Number
1904540
PubChem SID
24871105
160972164
PubChem CID
12270

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8311348  LogD (pH = 7.4) 3.8311348 
Log P 3.8311348  Molar Refractivity 52.783 cm3
Polarizability 20.947351 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
33-37°C expand Show data source
34-36°C expand Show data source
34-37 °C(lit.) expand Show data source
35-37°C expand Show data source
Boiling Point
285°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
2.47 expand Show data source
2.470 expand Show data source
Refractive Index
2.47 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
Light Sensitive 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
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H4I2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 475262 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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