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165963-72-4 molecular structure
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methyl 2-hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

ChemBase ID: 171404
Molecular Formular: C10H7F3N2O3
Molecular Mass: 260.1693896
Monoisotopic Mass: 260.04087675
SMILES and InChIs

SMILES:
c1cc(c(cc1C1(N=N1)C(F)(F)F)O)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1O)C1(N=N1)C(F)(F)F
InChI:
InChI=1S/C10H7F3N2O3/c1-18-8(17)6-3-2-5(4-7(6)16)9(14-15-9)10(11,12)13/h2-4,16H,1H3
InChIKey:
UESDLZIPGDGBBE-UHFFFAOYSA-N

Cite this record

CBID:171404 http://www.chembase.cn/molecule-171404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
IUPAC Traditional name
methyl 2-hydroxy-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
Synonyms
2-hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]Benzoic acid,, methyl ester
2-Hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid, Methyl Ester
CAS Number
165963-72-4
PubChem SID
164227314
PubChem CID
10332815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H971525 external link Add to cart
PubChem 10332815 external link
Data Source Data ID Price
TRC
H971525 external link Add to cart Please log in.
Data Source Data ID
PubChem 10332815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.424264  H Acceptors
H Donor LogD (pH = 5.5) 3.6135333 
LogD (pH = 7.4) 3.6095302  Log P 3.6135845 
Molar Refractivity 53.7385 cm3 Polarizability 19.669058 Å3
Polar Surface Area 71.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Solid expand Show data source
Melting Point
47-49°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer expand Show data source
Storage Warning
Light and Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H971525 external link
A photoaffinity reagent.

REFERENCES

REFERENCES

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  • • Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
  • • Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
  • • Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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