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2942-59-8 molecular structure
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2-chloropyridine-3-carboxylic acid

ChemBase ID: 12181
Molecular Formular: C6H4ClNO2
Molecular Mass: 157.55446
Monoisotopic Mass: 156.99305605
SMILES and InChIs

SMILES:
c1cnc(c(c1)C(=O)O)Cl
Canonical SMILES:
OC(=O)c1cccnc1Cl
InChI:
InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
InChIKey:
IBRSSZOHCGUTHI-UHFFFAOYSA-N

Cite this record

CBID:12181 http://www.chembase.cn/molecule-12181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloropyridine-3-carboxylic acid
IUPAC Traditional name
2-chloropyridine-3-carboxylic acid
Synonyms
2-Chloronicotinic acid
2-Chloropyridine-3-carboxylic acid
2-Chloronicotinic acid 98%
2-Chloronicotinic acid
2-Chloronicotinic acid
2-Chloropyridine-3-carboxylic acid
2-氯烟酸
2-氯烟酸
2-氯吡啶-3-甲酸
CAS Number
2942-59-8
26371-07-3
EC Number
220-937-0
MDL Number
MFCD00006515
MFCD00006236
Beilstein Number
119023
PubChem SID
24849018
160975488
PubChem CID
76258

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6115394  H Acceptors
H Donor LogD (pH = 5.5) -0.6471295 
LogD (pH = 7.4) -2.1017025  Log P 1.2373781 
Molar Refractivity 37.0234 cm3 Polarizability 13.82165 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
175°C (dec.) expand Show data source
176-178 °C (dec.)(lit.) expand Show data source
176-178(dec.)°C expand Show data source
ca 177°C(dec) expand Show data source
ca 180°C dec. expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon 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
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
26-37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H4ClNO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 150339 external link
Packaging
10, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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