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27956-40-7 molecular structure
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2-chloro-5-(4-chlorophenyl)pyrimidine

ChemBase ID: 10516
Molecular Formular: C10H6Cl2N2
Molecular Mass: 225.07404
Monoisotopic Mass: 223.99080356
SMILES and InChIs

SMILES:
n1c(ncc(c1)c1ccc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(cc1)c1cnc(nc1)Cl
InChI:
InChI=1S/C10H6Cl2N2/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H
InChIKey:
BQEPTIIJSKEJMX-UHFFFAOYSA-N

Cite this record

CBID:10516 http://www.chembase.cn/molecule-10516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(4-chlorophenyl)pyrimidine
IUPAC Traditional name
2-chloro-5-(4-chlorophenyl)pyrimidine
Synonyms
2-Chloro-5-(4-chlorophenyl)pyrimidine
CAS Number
27956-40-7
MDL Number
MFCD03426061
PubChem SID
160973823
PubChem CID
2761025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2095559  LogD (pH = 7.4) 3.2095559 
Log P 3.2095559  Molar Refractivity 58.1619 cm3
Polarizability 23.341448 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
208-212°C expand Show data source
209-212°C(sub) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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