Home > Compound List > Compound details
112290-07-0 molecular structure
click picture or here to close

1,2,4-trifluoro-5-(trifluoromethyl)benzene

ChemBase ID: 98027
Molecular Formular: C7H2F6
Molecular Mass: 200.0811992
Monoisotopic Mass: 200.00606938
SMILES and InChIs

SMILES:
FC(c1c(cc(c(c1)F)F)F)(F)F
Canonical SMILES:
Fc1cc(c(cc1F)F)C(F)(F)F
InChI:
InChI=1S/C7H2F6/c8-4-2-6(10)5(9)1-3(4)7(11,12)13/h1-2H
InChIKey:
NNHFUVFJLYJMFV-UHFFFAOYSA-N

Cite this record

CBID:98027 http://www.chembase.cn/molecule-98027.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-trifluoro-5-(trifluoromethyl)benzene
IUPAC Traditional name
1,2,4-trifluoro-5-(trifluoromethyl)benzene
Synonyms
alpha,alpha,alpha,2,4,5-Hexafluorotoluene
1,2,4-Trifluoro-5-(trifluoromethyl)benzene
2,4,5-Trifluorobenzotrifluoride
CAS Number
112290-07-0
PubChem SID
162084499
PubChem CID
14130282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC50091 external link Add to cart Please log in.
Data Source Data ID
PubChem 14130282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2792  LogD (pH = 7.4) 3.2792 
Log P 3.2792  Molar Refractivity 32.6809 cm3
Polarizability 11.411173 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Flammable/Irritant expand Show data source

DETAILS

DETAILS

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