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117015-45-9 molecular structure
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methyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate

ChemBase ID: 99885
Molecular Formular: C7H9F3O3
Molecular Mass: 198.1397696
Monoisotopic Mass: 198.05037881
SMILES and InChIs

SMILES:
O=C(OC)C(CC=C)(C(F)(F)F)O
Canonical SMILES:
COC(=O)C(C(F)(F)F)(CC=C)O
InChI:
InChI=1S/C7H9F3O3/c1-3-4-6(12,5(11)13-2)7(8,9)10/h3,12H,1,4H2,2H3
InChIKey:
KLIFMERYWGSJJF-UHFFFAOYSA-N

Cite this record

CBID:99885 http://www.chembase.cn/molecule-99885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
IUPAC Traditional name
methyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
Synonyms
Methyl 2-hydroxy-2-(trifluoromethyl)-3-vinylpropanoate
Methyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CAS Number
117015-45-9
MDL Number
MFCD00236694
PubChem SID
162086132
PubChem CID
13812620

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 13812620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.917599  H Acceptors
H Donor LogD (pH = 5.5) 1.3680559 
LogD (pH = 7.4) 1.3552431  Log P 1.3682218 
Molar Refractivity 38.1928 cm3 Polarizability 14.446983 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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