Home > Compound List > Compound details
455-13-0 molecular structure
click picture or here to close

1-iodo-4-(trifluoromethyl)benzene

ChemBase ID: 9985
Molecular Formular: C7H4F3I
Molecular Mass: 272.0063396
Monoisotopic Mass: 271.93098279
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(F)(F)F)I
Canonical SMILES:
FC(c1ccc(cc1)I)(F)F
InChI:
InChI=1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
InChIKey:
SKGRFPGOGCHDPC-UHFFFAOYSA-N

Cite this record

CBID:9985 http://www.chembase.cn/molecule-9985.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-iodo-4-(trifluoromethyl)benzene
Synonyms
4-Iodobenzotrifluoride
p-IODOBENZOTRIFLUORIDE
4-Iodo-α,α,α-trifluorotoluene
4-Iodobenzotrifluoride
1-iodo-4-(trifluoromethyl)benzene
4-Iodo-alpha,alpha,alpha-trifluorotoluene
4-Iodobenzotrifluoride 98%
4-碘-α,α,α-三氟甲苯
4-碘三氟甲苯
CAS Number
455-13-0
EC Number
207-234-4
MDL Number
MFCD00039398
Beilstein Number
1944013
PubChem SID
160973292
24862587
PubChem CID
67993

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7800388  LogD (pH = 7.4) 3.7800388 
Log P 3.7800388  Molar Refractivity 45.3942 cm3
Polarizability 17.047335 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
-8°C expand Show data source
-8.33 °C(lit.) expand Show data source
-8.33°C expand Show data source
-8°C expand Show data source
Boiling Point
185-186 °C/745 mmHg(lit.) expand Show data source
185-186°C expand Show data source
185-186°C/745mm expand Show data source
68-70°C/15mm expand Show data source
Flash Point
156.2 °F expand Show data source
68°C expand Show data source
68°C(154°F) expand Show data source
69 °C expand Show data source
Density
1.851 expand Show data source
1.851 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.516 expand Show data source
1.5160 expand Show data source
1.5180 expand Show data source
n20/D 1.516(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/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
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
true 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
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
IC6H4CF3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212517 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 365858 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle