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5398-44-7 molecular structure
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2,6-dichloropyridine-4-carboxylic acid

ChemBase ID: 13728
Molecular Formular: C6H3Cl2NO2
Molecular Mass: 191.99952
Monoisotopic Mass: 190.9540837
SMILES and InChIs

SMILES:
c1(cc(cc(n1)Cl)C(=O)O)Cl
Canonical SMILES:
OC(=O)c1cc(Cl)nc(c1)Cl
InChI:
InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
InChIKey:
SQSYNRCXIZHKAI-UHFFFAOYSA-N

Cite this record

CBID:13728 http://www.chembase.cn/molecule-13728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloropyridine-4-carboxylic acid
IUPAC Traditional name
2,6-dichloropyridine-4-carboxylic acid
Synonyms
2,6-Dichloropyridine-4-carboxylic acid
2,6-Dichloropyridine-4-carboxylic acid
2,6-Dichloroisonicotinic acid
2,6-Dichloroisonicotinic acid
2,6-Dichloropyridine-4-carboxylic acid
2,6-二氯吡啶-4-羧酸
2,6-二氯异烟酸
2,6-二氯吡啶-4-甲酸
CAS Number
5398-44-7
MDL Number
MFCD00234147
PubChem SID
24869197
160977035
PubChem CID
94830

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5574958  H Acceptors
H Donor LogD (pH = 5.5) 0.12526469 
LogD (pH = 7.4) -1.2958041  Log P 2.0616 
Molar Refractivity 42.8895 cm3 Polarizability 15.84239 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
208°C dec. expand Show data source
208-212°C expand Show data source
209-212 °C(lit.) 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
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
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3Cl2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 456543 external link
Application
Employed in asymmetric synthesis of (S)-(-)-acromelobic acid1 and biological study of plant pathogen resistance.2
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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