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460-40-2 molecular structure
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3,3,3-trifluoropropanal

ChemBase ID: 99961
Molecular Formular: C3H3F3O
Molecular Mass: 112.0505296
Monoisotopic Mass: 112.01359938
SMILES and InChIs

SMILES:
FC(CC=O)(F)F
Canonical SMILES:
O=CCC(F)(F)F
InChI:
InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2
InChIKey:
UTMIEQASUFFADK-UHFFFAOYSA-N

Cite this record

CBID:99961 http://www.chembase.cn/molecule-99961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,3-trifluoropropanal
IUPAC Traditional name
3,3,3-trifluoropropanal
Synonyms
3,3,3-Trifluoropropionaldehyde
3,3,3-Trifluoropropaldehyde
3,3,3-Trifluoropropanal
CAS Number
460-40-2
MDL Number
MFCD00156074
PubChem SID
162086207
PubChem CID
68028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.470986  H Acceptors
H Donor LogD (pH = 5.5) 0.68299633 
LogD (pH = 7.4) 0.68263257  Log P 0.683001 
Molar Refractivity 17.2777 cm3 Polarizability 6.211331 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
56-57°C/745mm expand Show data source
Density
1.301 expand Show data source
Refractive Index
1.309 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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