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178748-05-5 molecular structure
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methyl 2-fluoro-3-(trifluoromethyl)benzoate

ChemBase ID: 180061
Molecular Formular: C9H6F4O2
Molecular Mass: 222.1363528
Monoisotopic Mass: 222.03039231
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)C(F)(F)F)F)OC
Canonical SMILES:
COC(=O)c1cccc(c1F)C(F)(F)F
InChI:
InChI=1S/C9H6F4O2/c1-15-8(14)5-3-2-4-6(7(5)10)9(11,12)13/h2-4H,1H3
InChIKey:
XOUMAABXMXACFQ-UHFFFAOYSA-N

Cite this record

CBID:180061 http://www.chembase.cn/molecule-180061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-fluoro-3-(trifluoromethyl)benzoate
IUPAC Traditional name
methyl 2-fluoro-3-(trifluoromethyl)benzoate
Synonyms
2-Fluoro-3-(trifluoromethyl)benzoic acid methyl ester
CAS Number
178748-05-5
PubChem SID
164235971
PubChem CID
18925654

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHB85694 external link Add to cart Please log in.
Data Source Data ID
PubChem 18925654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9972732  LogD (pH = 7.4) 2.9972732 
Log P 2.9972732  Molar Refractivity 44.2734 cm3
Polarizability 15.945265 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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