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380633-51-2 molecular structure
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1-(methoxymethyl)-3-(trifluoromethyl)benzene

ChemBase ID: 292066
Molecular Formular: C9H9F3O
Molecular Mass: 190.1623696
Monoisotopic Mass: 190.06054957
SMILES and InChIs

SMILES:
FC(c1cc(COC)ccc1)(F)F
Canonical SMILES:
COCc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C9H9F3O/c1-13-6-7-3-2-4-8(5-7)9(10,11)12/h2-5H,6H2,1H3
InChIKey:
SYNGSIMIBZUBSQ-UHFFFAOYSA-N

Cite this record

CBID:292066 http://www.chembase.cn/molecule-292066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(methoxymethyl)-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-(methoxymethyl)-3-(trifluoromethyl)benzene
Synonyms
1-(Methoxymethyl)-3-(trifluoromethyl)benzene
CAS Number
380633-51-2
MDL Number
MFCD11504958
PubChem SID
180677597
PubChem CID
14926720

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 14926720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.726871  LogD (pH = 7.4) 2.726871 
Log P 2.726871  Molar Refractivity 43.5988 cm3
Polarizability 15.846777 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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