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773875-67-5 molecular structure
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methyl 4-methoxy-2-(trifluoromethyl)benzoate

ChemBase ID: 97631
Molecular Formular: C10H9F3O3
Molecular Mass: 234.1718696
Monoisotopic Mass: 234.05037881
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)OC)C(F)(F)F)OC
Canonical SMILES:
COc1ccc(c(c1)C(F)(F)F)C(=O)OC
InChI:
InChI=1S/C10H9F3O3/c1-15-6-3-4-7(9(14)16-2)8(5-6)10(11,12)13/h3-5H,1-2H3
InChIKey:
VNWHVTUCXGRFIT-UHFFFAOYSA-N

Cite this record

CBID:97631 http://www.chembase.cn/molecule-97631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-methoxy-2-(trifluoromethyl)benzoate
IUPAC Traditional name
methyl 4-methoxy-2-(trifluoromethyl)benzoate
Synonyms
5-Methoxy-2-(methoxycarbonyl)benzotrifluoride
4-(Methoxycarbonyl)-3-(trifluoromethyl)anisole
Methyl 4-methoxy-2-(trifluoromethyl)benzoate
CAS Number
773875-67-5
PubChem SID
162084225
PubChem CID
46311162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 46311162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6969  LogD (pH = 7.4) 2.6969 
Log P 2.6969  Molar Refractivity 50.5202 cm3
Polarizability 18.590853 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
47-48°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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