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455-71-0 molecular structure
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methyl 6-fluoropyridine-2-carboxylate

ChemBase ID: 141679
Molecular Formular: C7H6FNO2
Molecular Mass: 155.1264432
Monoisotopic Mass: 155.03825666
SMILES and InChIs

SMILES:
COC(=O)c1cccc(n1)F
Canonical SMILES:
COC(=O)c1cccc(n1)F
InChI:
InChI=1S/C7H6FNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
InChIKey:
NMRCOWOPRPIBPQ-UHFFFAOYSA-N

Cite this record

CBID:141679 http://www.chembase.cn/molecule-141679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-fluoropyridine-2-carboxylate
IUPAC Traditional name
methyl 6-fluoropyridine-2-carboxylate
Synonyms
Methyl 6-fluoropicolinate
Methyl 6-fluoropyridine-2-carboxylate
6-氟吡啶甲酸甲酯
2-氟吡啶-6-甲酸甲酯
CAS Number
455-71-0
MDL Number
MFCD11110421
PubChem SID
162235913
PubChem CID
44181855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
697842 external link Add to cart Please log in.
Data Source Data ID
PubChem 44181855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4815333  LogD (pH = 7.4) 1.4815333 
Log P 1.4815333  Molar Refractivity 36.7855 cm3
Polarizability 13.643009 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51-55 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H6FNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 697842 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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