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109957-97-3 molecular structure
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2-chloro-1-fluoro-3-(trifluoromethyl)benzene

ChemBase ID: 29800
Molecular Formular: C7H3ClF4
Molecular Mass: 198.5453328
Monoisotopic Mass: 197.98594066
SMILES and InChIs

SMILES:
C(c1c(c(ccc1)F)Cl)(F)(F)F
Canonical SMILES:
Fc1cccc(c1Cl)C(F)(F)F
InChI:
InChI=1S/C7H3ClF4/c8-6-4(7(10,11)12)2-1-3-5(6)9/h1-3H
InChIKey:
JWVLYCBMEWUAIX-UHFFFAOYSA-N

Cite this record

CBID:29800 http://www.chembase.cn/molecule-29800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-fluoro-3-(trifluoromethyl)benzene
IUPAC Traditional name
2-chloro-1-fluoro-3-(trifluoromethyl)benzene
Synonyms
2-Chloro-3-fluorobenzotrifluoride
CAS Number
109957-97-3
MDL Number
MFCD11100537
PubChem SID
160993107
PubChem CID
19024173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
032398 external link Add to cart Please log in.
Data Source Data ID
PubChem 19024173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.597841  LogD (pH = 7.4) 3.597841 
Log P 3.597841  Molar Refractivity 37.0529 cm3
Polarizability 13.453805 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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