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556112-92-6 molecular structure
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methyl 2-fluoro-5-(trifluoromethyl)benzoate

ChemBase ID: 45230
Molecular Formular: C9H6F4O2
Molecular Mass: 222.1363528
Monoisotopic Mass: 222.03039231
SMILES and InChIs

SMILES:
c1(cc(C(F)(F)F)ccc1F)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(ccc1F)C(F)(F)F
InChI:
InChI=1S/C9H6F4O2/c1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h2-4H,1H3
InChIKey:
UAEUYKATVUSDCK-UHFFFAOYSA-N

Cite this record

CBID:45230 http://www.chembase.cn/molecule-45230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-fluoro-5-(trifluoromethyl)benzoate
IUPAC Traditional name
methyl 2-fluoro-5-(trifluoromethyl)benzoate
Synonyms
methyl 2-fluoro-5-(trifluoromethyl)benzenecarboxylate
Methyl 2-fluoro-5-(trifluoromethyl)-benzenecarboxylate
3-(Ethoxycarbonyl)-4-fluorobenzotrifluoride
Methyl 2-fluoro-5-(trifluoromethyl)benzoate
CAS Number
556112-92-6
MDL Number
MFCD06203706
PubChem SID
162049993
PubChem CID
16412774

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 15.945654 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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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