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57266-69-0 molecular structure
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3-chloropyridine-2-carboxylic acid

ChemBase ID: 13754
Molecular Formular: C6H4ClNO2
Molecular Mass: 157.55446
Monoisotopic Mass: 156.99305605
SMILES and InChIs

SMILES:
c1cnc(c(c1)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1ncccc1Cl
InChI:
InChI=1S/C6H4ClNO2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,(H,9,10)
InChIKey:
XTMUXJBJCMRWPG-UHFFFAOYSA-N

Cite this record

CBID:13754 http://www.chembase.cn/molecule-13754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloropyridine-2-carboxylic acid
IUPAC Traditional name
3-chloropyridine-2-carboxylic acid
Synonyms
3-Chloropyridine-2-carboxylic Acid
3-Chloro-2-pyridinecarboxylic Acid
3-Chloropicolinic Acid
3-Chloropyridine-2-carboxylic acid
3-Chloro-pyridine-2-carboxylic acid
3-Chloropicolinic acid
3-Chloropyridine-2-carboxylic acid
3-氯皮考啉酸
3-氯吡啶-2-甲酸
CAS Number
57266-69-0
MDL Number
MFCD01646325
PubChem SID
160977061
24885533
PubChem CID
824632

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.44819632  H Acceptors
H Donor LogD (pH = 5.5) -0.77488524 
LogD (pH = 7.4) -2.0184646  Log P 0.56200963 
Molar Refractivity 35.5901 cm3 Polarizability 13.782858 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)
Solubility
Ethanol expand Show data source
Hot Water expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
131 °C (dec.) expand Show data source
131°C dec. expand Show data source
136-138°C expand Show data source
148-150°C expand Show data source
Partition Coefficient
0.902 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 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
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 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
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H4ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680052 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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