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13544-05-3 molecular structure
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methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

ChemBase ID: 98266
Molecular Formular: C11H7F3N2O4
Molecular Mass: 288.1794896
Monoisotopic Mass: 288.03579137
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccc(c1)C(F)(F)F)C(C#N)C(=O)OC)[O-]
Canonical SMILES:
N#CC(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
InChI:
InChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3
InChIKey:
HDRIGUQRECFCAK-UHFFFAOYSA-N

Cite this record

CBID:98266 http://www.chembase.cn/molecule-98266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
IUPAC Traditional name
methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
Synonyms
methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate 97%
CAS Number
13544-05-3
MDL Number
MFCD00126371
PubChem SID
162084716
PubChem CID
2775353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.471278  H Acceptors
H Donor LogD (pH = 5.5) 2.3668852 
LogD (pH = 7.4) 2.3320076  Log P 2.3673487 
Molar Refractivity 60.7041 cm3 Polarizability 21.723232 Å3
Polar Surface Area 95.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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