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41463-83-6 molecular structure
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3,3,3-trifluoropropanoyl chloride

ChemBase ID: 15298
Molecular Formular: C3H2ClF3O
Molecular Mass: 146.4955896
Monoisotopic Mass: 145.97462702
SMILES and InChIs

SMILES:
C(=O)(CC(F)(F)F)Cl
Canonical SMILES:
ClC(=O)CC(F)(F)F
InChI:
InChI=1S/C3H2ClF3O/c4-2(8)1-3(5,6)7/h1H2
InChIKey:
VOSQLWCTKGQTAY-UHFFFAOYSA-N

Cite this record

CBID:15298 http://www.chembase.cn/molecule-15298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,3-trifluoropropanoyl chloride
IUPAC Traditional name
3,3,3-trifluoropropanoyl chloride
Synonyms
3,3,3-Trifluoropropionyl chloride
3,3,3-Trifluoropropionyl chloride
3,3,3-Trifluoropropanoyl chloride
CAS Number
41463-83-6
MDL Number
MFCD00800953
PubChem SID
160978605
PubChem CID
2783343

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.084698  H Acceptors
H Donor LogD (pH = 5.5) 1.3749468 
LogD (pH = 7.4) 1.374946  Log P 1.3749468 
Molar Refractivity 22.0616 cm3 Polarizability 8.219431 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
71-72°C expand Show data source
Density
1.422 expand Show data source
Refractive Index
1.3382 expand Show data source
Storage Warning
Corrosive/Irritant/Lachrymatory/Stench/Moisture Sensitive/Keep Cold expand Show data source
IRRITANT, CORROSIVE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
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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