Home > Compound List > Compound details
431-37-8 molecular structure
click picture or here to close

3-chloro-1,1,1-trifluoropropan-2-one

ChemBase ID: 93105
Molecular Formular: C3H2ClF3O
Molecular Mass: 146.4955896
Monoisotopic Mass: 145.97462702
SMILES and InChIs

SMILES:
FC(F)(F)C(=O)CCl
Canonical SMILES:
ClCC(=O)C(F)(F)F
InChI:
InChI=1S/C3H2ClF3O/c4-1-2(8)3(5,6)7/h1H2
InChIKey:
OONJVQFMOZAXOI-UHFFFAOYSA-N

Cite this record

CBID:93105 http://www.chembase.cn/molecule-93105.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1,1,1-trifluoropropan-2-one
IUPAC Traditional name
3-chloro-1,1,1-trifluoropropan-2-one
Synonyms
1-Chloro-3,3,3-trifluoroacetone
CAS Number
431-37-8
MDL Number
MFCD01631508
PubChem SID
162079790
PubChem CID
2773837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC0171 external link Add to cart Please log in.
Data Source Data ID
PubChem 2773837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.622254  H Acceptors
H Donor LogD (pH = 5.5) 1.775949 
LogD (pH = 7.4) 1.7756925  Log P 1.7759522 
Molar Refractivity 21.9582 cm3 Polarizability 8.193515 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
71-72°C expand Show data source
Density
1.45 expand Show data source
Refractive Index
1.3445 expand Show data source
Storage Warning
Flammable/Toxic 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