Home > Compound List > Compound details
16766-90-8 molecular structure
click picture or here to close

1-(trichloromethyl)-3-(trifluoromethyl)benzene

ChemBase ID: 94041
Molecular Formular: C8H4Cl3F3
Molecular Mass: 263.4715696
Monoisotopic Mass: 261.93306783
SMILES and InChIs

SMILES:
FC(c1cc(ccc1)C(Cl)(Cl)Cl)(F)F
Canonical SMILES:
FC(c1cccc(c1)C(Cl)(Cl)Cl)(F)F
InChI:
InChI=1S/C8H4Cl3F3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
InChIKey:
SKWWCKGHUDPXOZ-UHFFFAOYSA-N

Cite this record

CBID:94041 http://www.chembase.cn/molecule-94041.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(trichloromethyl)-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-(trichloromethyl)-3-(trifluoromethyl)benzene
Synonyms
1-(trichloromethyl)-3-(trifluoromethyl)benzene
3-Trifluoromethylbenzotrichloride
CAS Number
16766-90-8
MDL Number
MFCD00190114
PubChem SID
162080696
PubChem CID
85593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 85593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3490024  LogD (pH = 7.4) 4.3490024 
Log P 4.3490024  Molar Refractivity 52.5098 cm3
Polarizability 19.172718 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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