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2567-25-1 molecular structure
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anisole

ChemBase ID: 134783
Molecular Formular: C7H8O
Molecular Mass: 108.13782
Monoisotopic Mass: 108.05751488
SMILES and InChIs

SMILES:
c1ccc(cc1)OC
Canonical SMILES:
COc1ccccc1
InChI:
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:
RDOXTESZEPMUJZ-UHFFFAOYSA-N

Cite this record

CBID:134783 http://www.chembase.cn/molecule-134783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
anisole
IUPAC Traditional name
anisole
Synonyms
Methoxy(benzene-2,4,6-d3)
Anisole-2,4,6-d3
甲氧基(苯-2,4,6-d3)
苯甲醚-2,4,6-d3
CAS Number
2567-25-1
MDL Number
MFCD00190379
PubChem SID
24881018
162229059
PubChem CID
12209352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
579882 external link Add to cart Please log in.
Data Source Data ID
PubChem 12209352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8155745  LogD (pH = 7.4) 1.8155745 
Log P 1.8155745  Molar Refractivity 32.5212 cm3
Polarizability 12.876495 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)
Melting Point
-37 °C(lit.) expand Show data source
Boiling Point
154 °C(lit.) expand Show data source
Flash Point
109.4 °F expand Show data source
43 °C expand Show data source
Density
1.022 g/mL at 25 °C expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2222 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2222 3/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 111.10 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C7D3H5O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579882 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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