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452-79-9 molecular structure
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2-fluoro-1-iodo-4-methylbenzene

ChemBase ID: 100060
Molecular Formular: C7H6FI
Molecular Mass: 236.0254132
Monoisotopic Mass: 235.94982641
SMILES and InChIs

SMILES:
Fc1c(ccc(c1)C)I
Canonical SMILES:
Cc1ccc(c(c1)F)I
InChI:
InChI=1S/C7H6FI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKey:
XVHYSMVSLDIUCM-UHFFFAOYSA-N

Cite this record

CBID:100060 http://www.chembase.cn/molecule-100060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-1-iodo-4-methylbenzene
IUPAC Traditional name
2-fluoro-1-iodo-4-methylbenzene
Synonyms
2-Fluoro-1-iodo-4-methylbenzene
3-Fluoro-4-iodotoluene
3-Fluoro-4-iodotoluene
3-氟-4-碘甲苯
CAS Number
452-79-9
MDL Number
MFCD00143162
PubChem SID
162087762
24882717
PubChem CID
2774524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5583136  LogD (pH = 7.4) 3.5583136 
Log P 3.5583136  Molar Refractivity 44.6781 cm3
Polarizability 17.050652 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
138-139 °C/9 mmHg(lit.) expand Show data source
138-139°C/9mm expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
92°C(198°F) expand Show data source
Density
1.803 expand Show data source
1.803 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5810 expand Show data source
n20/D 1.5810(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
52/53 expand Show data source
Safety Statements
23-24/25 expand Show data source
60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227-H402-H412 expand Show data source
GHS Precautionary statements
P210-P280-P273-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Linear Formula
IC6H3FCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 635154 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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