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1578-62-7 molecular structure
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2-fluoro-3-methylbutanoic acid

ChemBase ID: 290067
Molecular Formular: C5H9FO2
Molecular Mass: 120.1221632
Monoisotopic Mass: 120.05865775
SMILES and InChIs

SMILES:
CC(C)C(F)C(=O)O
Canonical SMILES:
FC(C(=O)O)C(C)C
InChI:
InChI=1S/C5H9FO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
InChIKey:
DPPSUGSPUHMWEH-UHFFFAOYSA-N

Cite this record

CBID:290067 http://www.chembase.cn/molecule-290067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-3-methylbutanoic acid
IUPAC Traditional name
2-fluoro-3-methylbutanoic acid
Synonyms
2-Fluoro-3-methylbutanoic acid
CAS Number
1578-62-7
PubChem SID
180675598
PubChem CID
15310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.995441  H Acceptors
H Donor LogD (pH = 5.5) -0.2071019 
LogD (pH = 7.4) -1.8549217  Log P 1.3067575 
Molar Refractivity 26.1433 cm3 Polarizability 10.308884 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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