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13194-67-7 molecular structure
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4-fluoro-2-iodo-1-methylbenzene

ChemBase ID: 11943
Molecular Formular: C7H6FI
Molecular Mass: 236.0254132
Monoisotopic Mass: 235.94982641
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C)I)F
Canonical SMILES:
Fc1ccc(c(c1)I)C
InChI:
InChI=1S/C7H6FI/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
InChIKey:
RZGYAMQMAVTAKP-UHFFFAOYSA-N

Cite this record

CBID:11943 http://www.chembase.cn/molecule-11943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2-iodo-1-methylbenzene
IUPAC Traditional name
4-fluoro-2-iodo-1-methylbenzene
Synonyms
4-Fluoro-2-iodotoluene
4-Fluoro-2-iodotoluene
4-Fluoro-2-iodo-1-methylbenzene
4-Fluoro-2-iodotoluene 98%
4-Fluoro-2-iodo-1-methylbenzene
4-氟-2-碘甲苯
CAS Number
13194-67-7
EC Number
236-153-7
MDL Number
MFCD00013709
Beilstein Number
2242594
PubChem SID
160975250
24883248
PubChem CID
83220

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 17.041695 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
204°C expand Show data source
204-208°C expand Show data source
206-208°C expand Show data source
92-94 °C/15 mmHg(lit.) expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
87°C expand Show data source
87°C(189°F) expand Show data source
Density
1.752 g/mL at 25 °C(lit.) expand Show data source
1.81 expand Show data source
Refractive Index
1.578 expand Show data source
1.5780 expand Show data source
1.5795 expand Show data source
n20/D 1.5800(lit.) expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-52/53 expand Show data source
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H315-H319-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A expand Show data source
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
IC6H3(F)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 643068 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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