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3438-48-0 molecular structure
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4-phenylpyrimidine

ChemBase ID: 110860
Molecular Formular: C10H8N2
Molecular Mass: 156.18392
Monoisotopic Mass: 156.06874827
SMILES and InChIs

SMILES:
c1ccc(cc1)c1ncncc1
Canonical SMILES:
c1ccc(cc1)c1ccncn1
InChI:
InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H
InChIKey:
MKLQPIYLZMLAER-UHFFFAOYSA-N

Cite this record

CBID:110860 http://www.chembase.cn/molecule-110860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylpyrimidine
IUPAC Traditional name
pyrimidine, 4-phenyl-
Synonyms
4-PHENYLPYRIMIDINE
4-Phenylpyrimidine
4-苯基嘧啶
CAS Number
3438-48-0
EC Number
222-345-8
MDL Number
MFCD00006111
PubChem SID
24898405
162096011
PubChem CID
18923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0826385  LogD (pH = 7.4) 2.082809 
Log P 2.082811  Molar Refractivity 47.4865 cm3
Polarizability 19.578634 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
54-58 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
RTECS
UV9640000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
96% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H8N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216649 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P33801 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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