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2009-84-9 molecular structure
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2-[(6-chlorohexyl)oxy]oxane

ChemBase ID: 144930
Molecular Formular: C11H21ClO2
Molecular Mass: 220.73624
Monoisotopic Mass: 220.12300759
SMILES and InChIs

SMILES:
C1CCOC(C1)OCCCCCCCl
Canonical SMILES:
ClCCCCCCOC1CCCCO1
InChI:
InChI=1S/C11H21ClO2/c12-8-4-1-2-5-9-13-11-7-3-6-10-14-11/h11H,1-10H2
InChIKey:
XOLOZSPDGPUSFV-UHFFFAOYSA-N

Cite this record

CBID:144930 http://www.chembase.cn/molecule-144930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(6-chlorohexyl)oxy]oxane
IUPAC Traditional name
2-[(6-chlorohexyl)oxy]oxane
Synonyms
2-(6-Chlorohexyloxy)tetrahydro-2H-pyran
2-(6-氯己氧基)四氢-2H-吡喃
CAS Number
2009-84-9
MDL Number
MFCD01863614
PubChem SID
162239142
24873102
PubChem CID
329803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
497185 external link Add to cart Please log in.
Data Source Data ID
PubChem 329803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1560662  LogD (pH = 7.4) 3.1560662 
Log P 3.1560662  Molar Refractivity 59.1013 cm3
Polarizability 23.476547 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
133-135 °C/10 mmHg(lit.) expand Show data source
Density
1.03 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.462(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C11H21ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 497185 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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