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31224-82-5 molecular structure
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5-(trifluoromethyl)pyridine-2-carbaldehyde

ChemBase ID: 29753
Molecular Formular: C7H4F3NO
Molecular Mass: 175.1079696
Monoisotopic Mass: 175.02449841
SMILES and InChIs

SMILES:
c1(ccc(cn1)C(F)(F)F)C=O
Canonical SMILES:
O=Cc1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C7H4F3NO/c8-7(9,10)5-1-2-6(4-12)11-3-5/h1-4H
InChIKey:
JJDDVGAESNBKMY-UHFFFAOYSA-N

Cite this record

CBID:29753 http://www.chembase.cn/molecule-29753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)pyridine-2-carbaldehyde
IUPAC Traditional name
5-(trifluoromethyl)pyridine-2-carbaldehyde
Synonyms
5-(Trifluoromethyl)pyridine-2-carboxaldehyde
5-(Trifluoromethyl)-2-pyridinecarboxyaldehyde
CAS Number
31224-82-5
MDL Number
MFCD07375388
PubChem SID
160993060
PubChem CID
14422792

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.020125  LogD (pH = 7.4) 2.020463 
Log P 2.0204673  Molar Refractivity 36.0736 cm3
Polarizability 12.700846 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT, AIR SENSITIVE 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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