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749875-16-9 molecular structure
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5-bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid

ChemBase ID: 24260
Molecular Formular: C7H3BrF3NO2
Molecular Mass: 270.0034296
Monoisotopic Mass: 268.929925
SMILES and InChIs

SMILES:
c1(cc(c(cn1)Br)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1cc(ncc1Br)C(F)(F)F
InChI:
InChI=1S/C7H3BrF3NO2/c8-4-2-12-5(7(9,10)11)1-3(4)6(13)14/h1-2H,(H,13,14)
InChIKey:
XNVAVQMVAYUTBA-UHFFFAOYSA-N

Cite this record

CBID:24260 http://www.chembase.cn/molecule-24260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid
IUPAC Traditional name
5-bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid
Synonyms
5-Bromo-2-(trifluoromethyl)isonicotinic acid
5-Bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid
5-Bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid
5-溴-2-(三氟甲基)吡啶-4-甲酸
CAS Number
749875-16-9
MDL Number
MFCD10687236
PubChem SID
160987567
PubChem CID
28306936

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.483052  H Acceptors
H Donor LogD (pH = 5.5) 0.43764418 
LogD (pH = 7.4) -0.9347705  Log P 2.4456077 
Molar Refractivity 44.3818 cm3 Polarizability 16.538736 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
215-218°C expand Show data source
235-238°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 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
Purity
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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