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505084-59-3 molecular structure
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2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid

ChemBase ID: 29925
Molecular Formular: C7H3ClF3NO2
Molecular Mass: 225.5524296
Monoisotopic Mass: 224.98044068
SMILES and InChIs

SMILES:
c1(cc(C(F)(F)F)cnc1Cl)C(=O)O
Canonical SMILES:
OC(=O)c1cc(cnc1Cl)C(F)(F)F
InChI:
InChI=1S/C7H3ClF3NO2/c8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h1-2H,(H,13,14)
InChIKey:
RMSKYTKOFDQVEL-UHFFFAOYSA-N

Cite this record

CBID:29925 http://www.chembase.cn/molecule-29925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
IUPAC Traditional name
2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
Synonyms
2-Chloro-5-(trifluoromethyl)nicotinic acid
2-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
2-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
2-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
CAS Number
505084-59-3
MDL Number
MFCD08741353
PubChem SID
160993232
PubChem CID
12140227

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5925038  H Acceptors
H Donor LogD (pH = 5.5) 0.2126131 
LogD (pH = 7.4) -1.2304231  Log P 2.1152267 
Molar Refractivity 42.9971 cm3 Polarizability 15.375685 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
173-178 °C expand Show data source
173-178°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Store under Argon expand Show data source
European Hazard Symbols
Toxic Toxic (T) 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
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H3ClF3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 734926 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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