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402-66-4 molecular structure
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5-fluoropyridine-3-carboxylic acid

ChemBase ID: 22550
Molecular Formular: C6H4FNO2
Molecular Mass: 141.0998632
Monoisotopic Mass: 141.02260659
SMILES and InChIs

SMILES:
C(=O)(c1cc(cnc1)F)O
Canonical SMILES:
OC(=O)c1cc(F)cnc1
InChI:
InChI=1S/C6H4FNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
InChIKey:
BXZSBDDOYIWMGC-UHFFFAOYSA-N

Cite this record

CBID:22550 http://www.chembase.cn/molecule-22550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoropyridine-3-carboxylic acid
IUPAC Traditional name
5-fluoropyridine-3-carboxylic acid
Synonyms
5-Fluoronicotinic acid
5-Fluoropyridine-3-carboxylic acid
5-Fluoronicotinic acid
5-Fluoropyridine-3-carboxylic acid
5-fluoropyridine-3-carboxylic acid
CAS Number
402-66-4
MDL Number
MFCD01318537
PubChem SID
160985857
PubChem CID
120232

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6849306  H Acceptors
H Donor LogD (pH = 5.5) -1.2605546 
LogD (pH = 7.4) -2.7568479  Log P 0.55585825 
Molar Refractivity 31.3737 cm3 Polarizability 11.605794 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193-198 °C expand Show data source
193-199°C expand Show data source
Hydrophobicity(logP)
0.985 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
RTECS
US5745250 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
36/37/38 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4FNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 734233 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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