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503437-19-2 molecular structure
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2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylic acid

ChemBase ID: 43624
Molecular Formular: C7H2Cl2F3NO2
Molecular Mass: 259.9974896
Monoisotopic Mass: 258.94146833
SMILES and InChIs

SMILES:
c1(c(C(F)(F)F)cc(nc1Cl)Cl)C(=O)O
Canonical SMILES:
Clc1nc(Cl)c(c(c1)C(F)(F)F)C(=O)O
InChI:
InChI=1S/C7H2Cl2F3NO2/c8-3-1-2(7(10,11)12)4(6(14)15)5(9)13-3/h1H,(H,14,15)
InChIKey:
PZBCYMXYIZQNFE-UHFFFAOYSA-N

Cite this record

CBID:43624 http://www.chembase.cn/molecule-43624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylic acid
IUPAC Traditional name
2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylic acid
Synonyms
2,6-Dichloro-4-(trifluoromethyl)pyridine-3-carboxylic acid
3-Carboxy-2,6-dichloro-4-(trifluoromethyl)pyridine
2,6-Dichloro-4-(trifluoromethyl)nicotinic acid
CAS Number
503437-19-2
MDL Number
MFCD06208180
PubChem SID
162048387
PubChem CID
21948196

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5068552  H Acceptors
H Donor LogD (pH = 5.5) 0.95436543 
LogD (pH = 7.4) -0.43387833  Log P 2.9394486 
Molar Refractivity 48.8632 cm3 Polarizability 17.456583 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
79 - 80 °C expand Show data source
79-80°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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