Molfinder
Home
Support
About Us
Data Source
Statistics
Blogs
Molecule
ID:9539
Structure
Similarity
Functional Group
Text
General Information
Structure
Loading...
Molecular Formula
C₈H₃F₆I
Molecular Mass
340.0043092
Exact Mass
339.91836742
Charge
0
InChI
InChI=1S/C8H3F6I/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H
InChIKey
VDPIZIZDKPFXLI-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(I)cc(C(F)(F)F)cc(C(F)(F)F)c1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.6578875
LogD (pH = 7.4)
4.6578875
Log P
4.6578875
Molar Refractivity
51.3679
Polarizability
18.860886
Polar Surface Area
0.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...
Quote
Download
Navigation
General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC name
•
Synonyms
•
IUPAC Traditional name
Registration numbers
Properties
•
Safety Information
•
Physical Property
•
Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC3108
Matrix Scientific
005875
Sigma Aldrich
366706
Bide Pharmatech
BD10802
Alfa Aesar
A10878
A&J Pharmtech
AJA-O9252
Academic Data
PubChem
630970
Names and Identifiers
IUPAC name
1-iodo-3,5-bis(trifluoromethyl)benzene
Synonyms
3,5-Bis(trifluoromethyl)iodobenzene
1-Iodo-3,5-bis(trifluoromethyl)benzene
3,5-双(三氟甲基)碘苯
1,3-Bis(trifluoromethyl)-5-iodobenzene
3,5-Bis(trifluoromethyl)iodobenzene 98%
3,5-Bis(trifluoromethyl)iodobenzene
1-碘-3,5-双(三氟甲基)苯
1-Iodo-3,5-bis(trifluoromethyl)benzene
IUPAC Traditional name
1-iodo-3,5-bis(trifluoromethyl)benzene
Registration numbers
CAS Number
328-73-4
PubChem SID
24862691
160972846
MDL Number
MFCD00040837
PubChem CID
630970
Beilstein Number
2461627
Properties
Safety Information
Storage Warning
IRRITANT
Source
Irritant/Light Sensitive
Source
Light Sensitive
Source
TSCA Listed
false
Source
否
Source
MSDS Link
Download link
Source
Download link
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H315
-
H319
-
H335
-
H227
Source
European Hazard Symbols
Irritant (Xi)
Source
GHS Signal Word
Warning
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
German water hazard class
3
Source
Risk Statements
36/37/38
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P210
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Safety Statements
26
-
36/37/39
Source
26
-
37
Source
Physical Property
Boiling Point
62-64°C/12mm
Source
59-61 °C/10 mmHg(lit.)
Source
62-64°C/12mm
Source
Density
1.919
Source
1.919 g/mL at 25 °C(lit.)
Source
Flash Point
74°C
Source
74 °C
Source
165.2 °F
Source
74°C(165°F)
Source
Refractive Index
1.463
Source
n20/D 1.463(lit.)
Source
1.4645
Source
Product Information
Purity
97%
Source
98%
Source
97+%
Source
Linear Formula
(CF3)2C6H3I
Source
Molecule Details
Sigma Aldrich
366706
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
PubChem SID
•
MDL Number
•
PubChem CID
•
Beilstein Number
Irritant (Xi)