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3740-82-7 molecular structure
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2-benzyl-4,6-dichloropyrimidine

ChemBase ID: 79625
Molecular Formular: C11H8Cl2N2
Molecular Mass: 239.10062
Monoisotopic Mass: 238.00645363
SMILES and InChIs

SMILES:
n1c(nc(cc1Cl)Cl)Cc1ccccc1
Canonical SMILES:
Clc1cc(Cl)nc(n1)Cc1ccccc1
InChI:
InChI=1S/C11H8Cl2N2/c12-9-7-10(13)15-11(14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey:
ACEVCJQVGFNGAU-UHFFFAOYSA-N

Cite this record

CBID:79625 http://www.chembase.cn/molecule-79625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-4,6-dichloropyrimidine
IUPAC Traditional name
2-benzyl-4,6-dichloropyrimidine
Synonyms
2-Benzyl-4,6-dichloropyrimidine
CAS Number
3740-82-7
MDL Number
MFCD00102149
PubChem SID
162044388
PubChem CID
2775259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.076016  LogD (pH = 7.4) 4.076016 
Log P 4.076016  Molar Refractivity 63.8008 cm3
Polarizability 23.782452 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
56-57°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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