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328-99-4 molecular structure
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3-(trifluoromethyl)benzoyl fluoride

ChemBase ID: 11774
Molecular Formular: C8H4F4O
Molecular Mass: 192.1103728
Monoisotopic Mass: 192.01982763
SMILES and InChIs

SMILES:
C(=O)(F)c1cc(ccc1)C(F)(F)F
Canonical SMILES:
FC(=O)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C8H4F4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
InChIKey:
LTHOSILCKUBBIS-UHFFFAOYSA-N

Cite this record

CBID:11774 http://www.chembase.cn/molecule-11774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)benzoyl fluoride
IUPAC Traditional name
3-(trifluoromethyl)benzoyl fluoride
Synonyms
3-(Trifluoromethyl)benzoyl fluoride
CAS Number
328-99-4
MDL Number
MFCD00018047
PubChem SID
160975081
PubChem CID
67606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7544177  LogD (pH = 7.4) 2.7544177 
Log P 2.7544177  Molar Refractivity 38.5114 cm3
Polarizability 13.409721 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)
Refractive Index
1.4341 expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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