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107873-03-0 molecular structure
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2,2-difluorocyclopropane-1-carboxylic acid

ChemBase ID: 12356
Molecular Formular: C4H4F2O2
Molecular Mass: 122.0701664
Monoisotopic Mass: 122.01793581
SMILES and InChIs

SMILES:
C1(CC1(F)F)C(=O)O
Canonical SMILES:
OC(=O)C1CC1(F)F
InChI:
InChI=1S/C4H4F2O2/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H,7,8)
InChIKey:
KMLMOVWSQPHQME-UHFFFAOYSA-N

Cite this record

CBID:12356 http://www.chembase.cn/molecule-12356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-difluorocyclopropane-1-carboxylic acid
IUPAC Traditional name
2,2-difluorocyclopropane-1-carboxylic acid
Synonyms
2,2-Difluorocyclopropanecarboxylic acid
2-Carboxy-1,1-difluorocyclopropane
2,2-Difluorocyclopropane-1-carboxylic acid
2,2-Difluorocyclopropanecarboxylic acid
2,2-二氟环丙烷羧酸
2,2-二氟环丙羧酸
CAS Number
107873-03-0
MDL Number
MFCD04115828
PubChem SID
160975663
24885817
PubChem CID
2782823

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.438004  H Acceptors
H Donor LogD (pH = 5.5) -1.6232743 
LogD (pH = 7.4) -2.9650757  Log P 0.42791563 
Molar Refractivity 20.3743 cm3 Polarizability 7.847801 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55-60°C expand Show data source
55-60°C expand Show data source
60-65 °C expand Show data source
Boiling Point
70 °C/7 mmHg expand Show data source
70°C/7mm expand Show data source
70°C/7mm expand Show data source
70-71°C/7mm expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H4F2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 684678 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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