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5631-96-9 molecular structure
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2-(2-chloroethoxy)oxane

ChemBase ID: 151998
Molecular Formular: C7H13ClO2
Molecular Mass: 164.62992
Monoisotopic Mass: 164.06040734
SMILES and InChIs

SMILES:
C1CCOC(C1)OCCCl
Canonical SMILES:
ClCCOC1CCCCO1
InChI:
InChI=1S/C7H13ClO2/c8-4-6-10-7-3-1-2-5-9-7/h7H,1-6H2
InChIKey:
ZVVQFPGYDBUGQB-UHFFFAOYSA-N

Cite this record

CBID:151998 http://www.chembase.cn/molecule-151998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloroethoxy)oxane
IUPAC Traditional name
2-(2-chloroethoxy)oxane
Synonyms
2-(2-Chloroethoxy)tetrahydro-2H-pyran
2-(2-氯乙氧基)四氢-2H-吡喃
CAS Number
5631-96-9
MDL Number
MFCD00142761
Beilstein Number
1280441
PubChem SID
162246144
24853784
PubChem CID
254951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
23021 external link Add to cart Please log in.
Data Source Data ID
PubChem 254951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6896065  LogD (pH = 7.4) 1.6896065 
Log P 1.6896065  Molar Refractivity 40.3893 cm3
Polarizability 16.15269 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
80 °C/8 mmHg(lit.) expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
Density
1.115 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.459 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C7H13ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 23021 external link
Other Notes
Building block for introducing a protected 2-hydroxyethyl group1,2,3
Packaging
50 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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