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1293994-86-1 molecular structure
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2,4-dichloro-5-fluoro(2-13C,1,3-15N2)pyrimidine

ChemBase ID: 136301
Molecular Formular: C4HCl2FN2
Molecular Mass: 169.94801583
Monoisotopic Mass: 168.94750625
SMILES and InChIs

SMILES:
c1c(c([15n][13c]([15n]1)Cl)Cl)F
Canonical SMILES:
Cl[13c]1[15n]cc(c([15n]1)Cl)F
InChI:
InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H/i4+1,8+1,9+1
InChIKey:
WHPFEQUEHBULBW-WKPWXFLVSA-N

Cite this record

CBID:136301 http://www.chembase.cn/molecule-136301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-5-fluoro(2-13C,1,3-15N2)pyrimidine
IUPAC Traditional name
2,4-dichloro-5-fluoro(2-13C,1,3-15N2)pyrimidine
Synonyms
2,4-Dichloro-5-fluoropyrimidine-2-13C,15N2
CAS Number
1293994-86-1
MDL Number
MFCD18632573
PubChem SID
162230571
PubChem CID
71309717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
729493 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9252096  LogD (pH = 7.4) 1.9252096 
Log P 1.9252096  Molar Refractivity 34.3034 cm3
Polarizability 12.483629 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-41 °C(lit.) expand Show data source
Flash Point
106 °C expand Show data source
222.8 °F expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 169.90 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC3HCl2F15N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 729493 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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