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114468-01-8 molecular structure
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2-(difluoromethyl)pyridine

ChemBase ID: 66010
Molecular Formular: C6H5F2N
Molecular Mass: 129.1074064
Monoisotopic Mass: 129.03900561
SMILES and InChIs

SMILES:
c1(ccccn1)C(F)F
Canonical SMILES:
FC(c1ccccn1)F
InChI:
InChI=1S/C6H5F2N/c7-6(8)5-3-1-2-4-9-5/h1-4,6H
InChIKey:
KUHSAAHTEMAJTF-UHFFFAOYSA-N

Cite this record

CBID:66010 http://www.chembase.cn/molecule-66010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(difluoromethyl)pyridine
IUPAC Traditional name
2-(difluoromethyl)pyridine
Synonyms
2-(Difluoromethyl)pyridine
2-(Difluoromethyl)pyridine
CAS Number
114468-01-8
MDL Number
MFCD11226632
PubChem SID
162031749
PubChem CID
639501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 639501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3010958  LogD (pH = 7.4) 1.301611 
Log P 1.3016175  Molar Refractivity 28.6314 cm3
Polarizability 10.790263 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
: soluble1.454 at 20 °C expand Show data source
Boiling Point
60-61°C/40mm expand Show data source
Flash Point
105.8 °F expand Show data source
41 °C expand Show data source
Density
1.204 expand Show data source
1.204 g/mL at 25 °C expand Show data source
Storage Warning
IRRITANT 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
10-36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H5F2N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 733962 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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