Home > Compound List > Compound details
34239-04-8 molecular structure
click picture or here to close

1-benzyl-3-(trifluoromethyl)benzene

ChemBase ID: 66058
Molecular Formular: C14H11F3
Molecular Mass: 236.2323496
Monoisotopic Mass: 236.08128501
SMILES and InChIs

SMILES:
c1ccc(cc1C(F)(F)F)Cc1ccccc1
Canonical SMILES:
FC(c1cccc(c1)Cc1ccccc1)(F)F
InChI:
InChI=1S/C14H11F3/c15-14(16,17)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKey:
SHNGXCGDFPNOCG-UHFFFAOYSA-N

Cite this record

CBID:66058 http://www.chembase.cn/molecule-66058.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-benzyl-3-(trifluoromethyl)benzene
Synonyms
3-Benzylbenzotrifluoride
CAS Number
34239-04-8
MDL Number
MFCD14525510
PubChem SID
162031797
PubChem CID
522575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
071451 external link Add to cart Please log in.
Data Source Data ID
PubChem 522575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9428883  LogD (pH = 7.4) 4.9428883 
Log P 4.9428883  Molar Refractivity 61.7689 cm3
Polarizability 22.634865 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
261°C expand Show data source
Density
1.167 expand Show data source
Refractive Index
1.51 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% 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