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509072-57-5 molecular structure
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(2,2-difluorocyclopropyl)methanol

ChemBase ID: 21465
Molecular Formular: C4H6F2O
Molecular Mass: 108.0866464
Monoisotopic Mass: 108.03867125
SMILES and InChIs

SMILES:
C(O)C1C(C1)(F)F
Canonical SMILES:
OCC1CC1(F)F
InChI:
InChI=1S/C4H6F2O/c5-4(6)1-3(4)2-7/h3,7H,1-2H2
InChIKey:
XOLSMTBBIZDHSG-UHFFFAOYSA-N

Cite this record

CBID:21465 http://www.chembase.cn/molecule-21465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,2-difluorocyclopropyl)methanol
IUPAC Traditional name
(2,2-difluorocyclopropyl)methanol
Synonyms
(2,2-Difluorocyclopropyl)-methanol
2,2-Difluorocyclopropylmethanol
2,2-Difluorocyclopropanemethanol
(2,2-Difluorocyclopropyl)methanol
2,2-二氟环丙基甲醇
CAS Number
509072-57-5
MDL Number
MFCD06797748
PubChem SID
160984772
PubChem CID
2761401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.268686  H Acceptors
H Donor LogD (pH = 5.5) 0.12428629 
LogD (pH = 7.4) 0.12428628  Log P 0.12428629 
Molar Refractivity 20.3831 cm3 Polarizability 7.736175 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
129°C expand Show data source
129°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1987 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
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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