Home > Compound List > Compound details
30724-22-2 molecular structure
click picture or here to close

2,2,2-trifluoro-1-(3-methoxyphenyl)ethan-1-one

ChemBase ID: 173168
Molecular Formular: C9H7F3O2
Molecular Mass: 204.1458896
Monoisotopic Mass: 204.03981412
SMILES and InChIs

SMILES:
c1(cc(ccc1)C(=O)C(F)(F)F)OC
Canonical SMILES:
COc1cccc(c1)C(=O)C(F)(F)F
InChI:
InChI=1S/C9H7F3O2/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKey:
YCVFUKRFGPIHOI-UHFFFAOYSA-N

Cite this record

CBID:173168 http://www.chembase.cn/molecule-173168.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(3-methoxyphenyl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(3-methoxyphenyl)ethanone
Synonyms
3-Methoxyphenyl Trifluoromethyl Ketone
2,2,2-Trifluoro-1-(3-methoxyphenyl)ethanone
3'-Methoxy-2,2,2-Trifluoroacetophenone
CAS Number
30724-22-2
PubChem SID
164229078
PubChem CID
2759734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M268850 external link Add to cart
PubChem 2759734 external link
Data Source Data ID Price
TRC
M268850 external link Add to cart Please log in.
Data Source Data ID
PubChem 2759734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5055506  LogD (pH = 7.4) 2.5055506 
Log P 2.5055506  Molar Refractivity 43.9342 cm3
Polarizability 16.029917 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
50°C/0.5Torr expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download 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