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914636-59-2 molecular structure
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4-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}benzoic acid

ChemBase ID: 100447
Molecular Formular: C12H7F3N2O3
Molecular Mass: 284.1907896
Monoisotopic Mass: 284.04087675
SMILES and InChIs

SMILES:
n1c(nc(cc1)C(F)(F)F)Oc1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)Oc1nccc(n1)C(F)(F)F
InChI:
InChI=1S/C12H7F3N2O3/c13-12(14,15)9-5-6-16-11(17-9)20-8-3-1-7(2-4-8)10(18)19/h1-6H,(H,18,19)
InChIKey:
HSYRXBMFGXXHBW-UHFFFAOYSA-N

Cite this record

CBID:100447 http://www.chembase.cn/molecule-100447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}benzoic acid
IUPAC Traditional name
4-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}benzoic acid
Synonyms
2-(4-Carboxyphenoxy)-4-(trifluoromethyl)pyrimidine
4-{[4-(Trifluoromethyl)pyrimidin-2-yl]oxy}benzoic acid 97%
CAS Number
914636-59-2
MDL Number
MFCD08235203
PubChem SID
162086394
PubChem CID
26986133

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 26986133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2371893  H Acceptors
H Donor LogD (pH = 5.5) 1.8665298 
LogD (pH = 7.4) 0.14227518  Log P 3.1500905 
Molar Refractivity 61.767 cm3 Polarizability 22.57574 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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