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773873-72-6 molecular structure
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methyl 3,4,5-trifluorobenzoate

ChemBase ID: 41757
Molecular Formular: C8H5F3O2
Molecular Mass: 190.1193096
Monoisotopic Mass: 190.02416406
SMILES and InChIs

SMILES:
c1(c(cc(C(=O)OC)cc1F)F)F
Canonical SMILES:
COC(=O)c1cc(F)c(c(c1)F)F
InChI:
InChI=1S/C8H5F3O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
InChIKey:
NBBPHMUHCCIOJQ-UHFFFAOYSA-N

Cite this record

CBID:41757 http://www.chembase.cn/molecule-41757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,4,5-trifluorobenzoate
IUPAC Traditional name
methyl 3,4,5-trifluorobenzoate
Synonyms
Methyl 3,4,5-trifluorobenzenecarboxylate
5-(Methoxycarbonyl)-1,2,3-trifluorobenzene
Methyl 3,4,5-trifluorobenzoate 99%
CAS Number
773873-72-6
MDL Number
MFCD06200977
PubChem SID
162046520
PubChem CID
2783211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4048285  LogD (pH = 7.4) 2.4048285 
Log P 2.4048285  Molar Refractivity 38.7325 cm3
Polarizability 14.163364 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
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
>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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