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108381-28-8 molecular structure
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4-(benzyloxy)-2-chloropyrimidine

ChemBase ID: 244453
Molecular Formular: C11H9ClN2O
Molecular Mass: 220.65496
Monoisotopic Mass: 220.0403406
SMILES and InChIs

SMILES:
n1c(nccc1OCc1ccccc1)Cl
Canonical SMILES:
Clc1nccc(n1)OCc1ccccc1
InChI:
InChI=1S/C11H9ClN2O/c12-11-13-7-6-10(14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey:
SNCGVIVLUWJDQN-UHFFFAOYSA-N

Cite this record

CBID:244453 http://www.chembase.cn/molecule-244453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-2-chloropyrimidine
IUPAC Traditional name
4-(benzyloxy)-2-chloropyrimidine
Synonyms
4-Benzyloxy-2-chloropyrimidine
4-(benzyloxy)-2-chloropyrimidine
4-苄氧基-2-氯嘧啶
CAS Number
108381-28-8
MDL Number
MFCD06798233
PubChem SID
164300363
PubChem CID
15133237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15133237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1195426  LogD (pH = 7.4) 3.1195452 
Log P 3.1195452  Molar Refractivity 59.6102 cm3
Polarizability 22.653517 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49 - 51°C expand Show data source
Hydrophobicity(logP)
2.732 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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