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10177-29-4 molecular structure
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4-chloropyridine-3-carboxylic acid

ChemBase ID: 10429
Molecular Formular: C6H4ClNO2
Molecular Mass: 157.55446
Monoisotopic Mass: 156.99305605
SMILES and InChIs

SMILES:
c1cncc(c1Cl)C(=O)O
Canonical SMILES:
OC(=O)c1cnccc1Cl
InChI:
InChI=1S/C6H4ClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey:
IMRGVWZLCZERSQ-UHFFFAOYSA-N

Cite this record

CBID:10429 http://www.chembase.cn/molecule-10429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloropyridine-3-carboxylic acid
IUPAC Traditional name
4-chloropyridine-3-carboxylic acid
Synonyms
4-Chloronicotinic acid
4-Chloropyridine-3-carboxylic acid
3-Carboxy-4-chloropyridine
4-Chloronicotinic acid
4-Chloronicotinic acid
4-Chloropyridine-3-carboxylic acid
4-chloropyridine-3-carboxylic acid
4-氯烟酸
4-氯烟酸
4-氯吡啶-3-甲酸
CAS Number
10177-29-4
EC Number
000-000-0
MDL Number
MFCD00128860
Beilstein Number
9255849
PubChem SID
160973736
24884473
PubChem CID
818229

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7821517  H Acceptors
H Donor LogD (pH = 5.5) -0.86503017 
LogD (pH = 7.4) -2.3201299  Log P 0.72002226 
Molar Refractivity 35.9621 cm3 Polarizability 13.767208 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
139 - 143°C expand Show data source
139-143 °C expand Show data source
139-143°C expand Show data source
200-215°C expand Show data source
ca 165°C dec. expand Show data source
Hydrophobicity(logP)
0.913 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
IRRITANT, KEEP COLD 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
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
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
H302-H315-H319-H335 expand Show data source
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
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660396 external link
Application
Building block used in a synthesis of benzocanthinones via tributyltin hydride radical induced cyclization.1 Also used in a synthesis of heterocyclic analogues of xanthone.2
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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