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2206-38-4 molecular structure
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(cyclohexyloxy)benzene

ChemBase ID: 144946
Molecular Formular: C12H16O
Molecular Mass: 176.25484
Monoisotopic Mass: 176.12011513
SMILES and InChIs

SMILES:
c1ccc(cc1)OC1CCCCC1
Canonical SMILES:
C1CCC(CC1)Oc1ccccc1
InChI:
InChI=1S/C12H16O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKey:
OSAOIDIGMBDXED-UHFFFAOYSA-N

Cite this record

CBID:144946 http://www.chembase.cn/molecule-144946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(cyclohexyloxy)benzene
IUPAC Traditional name
benzene, (cyclohexyloxy)-
Synonyms
Cyclohexyl phenyl ether
环己基苯醚
CAS Number
2206-38-4
MDL Number
MFCD00144026
PubChem SID
24878523
162239158
PubChem CID
137492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
541176 external link Add to cart Please log in.
Data Source Data ID
PubChem 137492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.614845  LogD (pH = 7.4) 3.614845 
Log P 3.614845  Molar Refractivity 53.5354 cm3
Polarizability 21.35035 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
127-128 °C/15 mmHg(lit.) expand Show data source
Flash Point
18 °C expand Show data source
64.4 °F expand Show data source
Density
1.078 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.525(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
9-16-26-33-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
95% expand Show data source
Linear Formula
C6H5OC6H11 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 541176 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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