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70976-13-5 molecular structure
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2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetic acid

ChemBase ID: 113309
Molecular Formular: C6H7F3O4
Molecular Mass: 200.1125896
Monoisotopic Mass: 200.02964336
SMILES and InChIs

SMILES:
C1(C(F)(F)F)(CC(=O)O)OCCO1
Canonical SMILES:
OC(=O)CC1(OCCO1)C(F)(F)F
InChI:
InChI=1S/C6H7F3O4/c7-6(8,9)5(3-4(10)11)12-1-2-13-5/h1-3H2,(H,10,11)
InChIKey:
MPZHFZZRKBOXNF-UHFFFAOYSA-N

Cite this record

CBID:113309 http://www.chembase.cn/molecule-113309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetic acid
IUPAC Traditional name
[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetic acid
Synonyms
(2-Trifluoromethyl-[1,3]dioxolan-2-yl)-acetic acid
CAS Number
70976-13-5
MDL Number
MFCD00764727
PubChem SID
162097815
PubChem CID
582813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F0814-0016 external link Add to cart Please log in.
Data Source Data ID
PubChem 582813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5734758  H Acceptors
H Donor LogD (pH = 5.5) -0.78460884 
LogD (pH = 7.4) -2.2157862  Log P 1.1363263 
Molar Refractivity 33.1663 cm3 Polarizability 12.981212 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.93076 expand Show data source
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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