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128899-79-6 molecular structure
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(3R)-4,4,4-trifluoro-3-hydroxybutanoic acid

ChemBase ID: 93320
Molecular Formular: C4H5F3O3
Molecular Mass: 158.0759096
Monoisotopic Mass: 158.01907868
SMILES and InChIs

SMILES:
OC(=O)C[C@H](C(F)(F)F)O
Canonical SMILES:
O[C@@H](C(F)(F)F)CC(=O)O
InChI:
InChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)/t2-/m1/s1
InChIKey:
ASQMUMZEQLWJRC-UWTATZPHSA-N

Cite this record

CBID:93320 http://www.chembase.cn/molecule-93320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-4,4,4-trifluoro-3-hydroxybutanoic acid
IUPAC Traditional name
(3R)-4,4,4-trifluoro-3-hydroxybutanoic acid
Synonyms
(3S)-3-Hydroxy-4,4,4-trifluorobutyric acid
(3S)-3-Hydroxy-4,4,4-trifluorobutanoic acid
CAS Number
128899-79-6
MDL Number
MFCD03093018
PubChem SID
162080005
PubChem CID
2779071

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2779071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3585994  H Acceptors
H Donor LogD (pH = 5.5) -1.9158262 
LogD (pH = 7.4) -3.2017713  Log P 0.21128228 
Molar Refractivity 24.1656 cm3 Polarizability 9.312785 Å3
Polar Surface Area 57.53 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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