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31599-60-7 molecular structure
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1-iodo-2,3-dimethylbenzene

ChemBase ID: 9922
Molecular Formular: C8H9I
Molecular Mass: 232.06153
Monoisotopic Mass: 231.97489829
SMILES and InChIs

SMILES:
c1(I)c(C)c(C)ccc1
Canonical SMILES:
Cc1c(C)cccc1I
InChI:
InChI=1S/C8H9I/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
InChIKey:
DANMWBNOPFBJSZ-UHFFFAOYSA-N

Cite this record

CBID:9922 http://www.chembase.cn/molecule-9922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-2,3-dimethylbenzene
IUPAC Traditional name
1-iodo-2,3-dimethylbenzene
Synonyms
1,2-Dimethyl-3-iodobenzene
2,3-Dimethyliodobenzene
3-Iodo-o-xylene
1-Iodo-2,3-dimethylbenzene
3-Iodo-o-xylene
3-碘代邻二甲苯
CAS Number
31599-60-7
EC Number
000-000-0
MDL Number
MFCD00041437
Beilstein Number
1929733
PubChem SID
160973229
PubChem CID
141645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 141645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.929033  LogD (pH = 7.4) 3.929033 
Log P 3.929033  Molar Refractivity 49.5029 cm3
Polarizability 18.922068 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)
Boiling Point
98-100°C/15mm expand Show data source
98-100°C/15mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
Density
1.64 expand Show data source
1.640 expand Show data source
Refractive Index
1.603 expand Show data source
1.6030 expand Show data source
1.64 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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