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87736-82-1 molecular structure
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3-(4-methylphenyl)-3-(trifluoromethyl)diaziridine

ChemBase ID: 174226
Molecular Formular: C9H9F3N2
Molecular Mass: 202.1763696
Monoisotopic Mass: 202.07178296
SMILES and InChIs

SMILES:
c1c(ccc(c1)C)C1(NN1)C(F)(F)F
Canonical SMILES:
FC(C1(NN1)c1ccc(cc1)C)(F)F
InChI:
InChI=1S/C9H9F3N2/c1-6-2-4-7(5-3-6)8(13-14-8)9(10,11)12/h2-5,13-14H,1H3
InChIKey:
BPIYMEWYYRZJOP-UHFFFAOYSA-N

Cite this record

CBID:174226 http://www.chembase.cn/molecule-174226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenyl)-3-(trifluoromethyl)diaziridine
IUPAC Traditional name
3-(4-methylphenyl)-3-(trifluoromethyl)diaziridine
Synonyms
3-(4-Methylphenyl)-3-(trifluoromethyl)diaziridine
CAS Number
87736-82-1
PubChem SID
164230136
PubChem CID
11629799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M326010 external link Add to cart
PubChem 11629799 external link
Data Source Data ID Price
TRC
M326010 external link Add to cart Please log in.
Data Source Data ID
PubChem 11629799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9952126  LogD (pH = 7.4) 2.9952126 
Log P 2.9952126  Molar Refractivity 67.2033 cm3
Polarizability 17.18812 Å3 Polar Surface Area 43.88 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
Apperance
Tan Solid expand Show data source
Melting Point
43-45°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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