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87736-85-4 molecular structure
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3-(4-methylphenyl)-3-(trifluoromethyl)-3H-diazirine

ChemBase ID: 174224
Molecular Formular: C9H7F3N2
Molecular Mass: 200.1604896
Monoisotopic Mass: 200.05613289
SMILES and InChIs

SMILES:
c1c(ccc(c1)C)C1(N=N1)C(F)(F)F
Canonical SMILES:
FC(C1(N=N1)c1ccc(cc1)C)(F)F
InChI:
InChI=1S/C9H7F3N2/c1-6-2-4-7(5-3-6)8(13-14-8)9(10,11)12/h2-5H,1H3
InChIKey:
MZEBDXPEMDZNHB-UHFFFAOYSA-N

Cite this record

CBID:174224 http://www.chembase.cn/molecule-174224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenyl)-3-(trifluoromethyl)-3H-diazirine
IUPAC Traditional name
3-(4-methylphenyl)-3-(trifluoromethyl)diazirine
Synonyms
3-(4-Methylphenyl)-3-(trifluoromethyl)-3H-diazirine
3-(4-Methylphenyl)-3-(trifluoromethyl)diazirine
CAS Number
87736-85-4
PubChem SID
164230134
PubChem CID
137345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M326005 external link Add to cart
PubChem 137345 external link
Data Source Data ID Price
TRC
M326005 external link Add to cart Please log in.
Data Source Data ID
PubChem 137345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7770944  LogD (pH = 7.4) 3.7770944 
Log P 3.7770944  Molar Refractivity 44.7735 cm3
Polarizability 16.120064 Å3 Polar Surface Area 24.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Diethyl Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326005 external link
3-(4-Methylphenyl)-3-(trifluoromethyl)diazirine is used in photoaffinity probes.

REFERENCES

REFERENCES

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  • • Platz, M., et al.: Bioconjugate Chem., 2, 337 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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