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403-45-2 molecular structure
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6-fluoropyridine-3-carboxylic acid

ChemBase ID: 10407
Molecular Formular: C6H4FNO2
Molecular Mass: 141.0998632
Monoisotopic Mass: 141.02260659
SMILES and InChIs

SMILES:
c1(cnc(cc1)F)C(=O)O
Canonical SMILES:
Fc1ccc(cn1)C(=O)O
InChI:
InChI=1S/C6H4FNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)
InChIKey:
UJDLCTNVHJEBDG-UHFFFAOYSA-N

Cite this record

CBID:10407 http://www.chembase.cn/molecule-10407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoropyridine-3-carboxylic acid
IUPAC Traditional name
6-fluoropyridine-3-carboxylic acid
Synonyms
6-fluoropyridine-3-carboxylic acid
6-Fluoronicotinic acid
6-Fluoronicotinic acid
2-Fluoropyridine-5-carboxylic acid
6-Fluoropyridine-3-carboxylic acid
5-Carboxy-2-fluoropyridine
3-Carboxy-6-fluoropyridine
6-Fluoronicotinic acid 98%
2-Fluoro-5-pyridinecarboxylic acid
6-Fluoronicotinic acid
6-Fluoropyridine-3-carboxylic acid
6-氟烟酸
6-氟吡啶-3-羧酸
CAS Number
403-45-2
MDL Number
MFCD01859863
PubChem SID
24881470
160973714
PubChem CID
242819

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7481492  H Acceptors
H Donor LogD (pH = 5.5) -0.8024981 
LogD (pH = 7.4) -2.3356407  Log P 0.9497889 
Molar Refractivity 32.3884 cm3 Polarizability 11.604815 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
144 - 148°C expand Show data source
144-148 °C(lit.) expand Show data source
144-148°C expand Show data source
144-148°C expand Show data source
146-147°C expand Show data source
Hydrophobicity(logP)
0.943 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves 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 - 593761 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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