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373-96-6 molecular structure
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2,2-difluoropropanoic acid

ChemBase ID: 10413
Molecular Formular: C3H4F2O2
Molecular Mass: 110.0594664
Monoisotopic Mass: 110.01793581
SMILES and InChIs

SMILES:
CC(C(=O)O)(F)F
Canonical SMILES:
OC(=O)C(F)(F)C
InChI:
InChI=1S/C3H4F2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
InChIKey:
PMWGIVRHUIAIII-UHFFFAOYSA-N

Cite this record

CBID:10413 http://www.chembase.cn/molecule-10413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-difluoropropanoic acid
IUPAC Traditional name
2,2-difluoropropanoic acid
Synonyms
2,2-Difluoropropionic acid
2,2-Difluoropropionic acid
2,2-二氟丙酸
CAS Number
373-96-6
MDL Number
MFCD03093764
PubChem SID
160973720
24885818
PubChem CID
2782825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3781245  H Acceptors
H Donor LogD (pH = 5.5) -2.3105261 
LogD (pH = 7.4) -2.847431  Log P 0.66828513 
Molar Refractivity 17.786 cm3 Polarizability 6.7709537 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
38-45 °C expand Show data source
38-45°C expand Show data source
Boiling Point
142°C expand Show data source
25-30 °C/5 mmHg expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
Storage Warning
MOISTURE SENSITIVE, CORROSIVE expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C3H4F2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 684686 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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