Home > Compound List > Compound details
100-66-3 molecular structure
click picture or here to close

anisole

ChemBase ID: 125871
Molecular Formular: C7H8O
Molecular Mass: 108.13782
Monoisotopic Mass: 108.05751488
SMILES and InChIs

SMILES:
COc1ccccc1
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:125871 http://www.chembase.cn/molecule-125871.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
anisole
IUPAC Traditional name
anisole
Synonyms
Anisole
anisole
phenoxymethane
phenyl methyl ether
Anisole
Methoxybenzene
Methyl phenyl ether
甲基苯基醚
甲氧基苯
苯甲醚
CAS Number
100-66-3
EC Number
202-876-1
MDL Number
MFCD00008354
Beilstein Number
506892
Merck Index
14669
PubChem SID
24857849
24890264
24846694
162220216
24847529
24900857
PubChem CID
7519
CHEBI ID
16579
CHEMBL
278024
Chemspider ID
7238
FEMA ID
2097
KEGG ID
C01403
Unique Ingredient Identifier
B3W693GAZH
Wikipedia Title
Anisole
Council of Europe Number
2056
Flavis Number
4.032

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 12.858547 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
colorless liquid expand Show data source
Melting Point
-37 °C(lit.) expand Show data source
-37°C expand Show data source
-37°C expand Show data source
Boiling Point
153-154°C expand Show data source
154 °C(lit.) expand Show data source
154°C expand Show data source
Flash Point
109 °F expand Show data source
109.4 °F expand Show data source
123.8 °F expand Show data source
43 °C expand Show data source
43°C(109°F) expand Show data source
51 °C expand Show data source
Auto Ignition Point
887 °F expand Show data source
Density
0.994 expand Show data source
0.995 g cm-3 expand Show data source
0.995 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5170 expand Show data source
n20/D 1.516(lit.) expand Show data source
n20/D 1.517 expand Show data source
n20/D 1.518 expand Show data source
Vapor Pressure
10 mmHg ( 42.2 °C) expand Show data source
Vapor Density
3.7 (vs air) expand Show data source
Organoleptic
alcohol; butter; cheese; ethereal expand Show data source
RTECS
BZ8050000 expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
2222 expand Show data source
UN2222 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
III expand Show data source
Risk Statements
10 expand Show data source
10-20-36/37/38 expand Show data source
Safety Statements
9-23-26-36/37-60 expand Show data source
TSCA Listed
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 expand Show data source
H226-H332-H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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 2222 3/PG 3 expand Show data source
Regulation Compliance
FCC expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
≥99.9% (GC) expand Show data source
99% expand Show data source
99.7% expand Show data source
Grade
analytical standard expand Show data source
anhydrous expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Evaporation Residue
<0.0003% expand Show data source
Impurities
<0.002% water expand Show data source
<0.005% water(100 mL pkg) expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3OC6H5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 296295 external link
Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™
Sigma Aldrich - 123226 external link
Packaging
1, 4 L in glass bottle
100 mL in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The rate of ortho-lithiation of anisole is accelerated dramatically in the presence of TMEDA, effective also in sub-stoichiometric amounts: Tetrahedron Lett., 35, 385 (1994). For discussion of the mechanism of ortho-lithiation, see: J. Org. Chem., 62, 3024 (1997). Although direct dilithiation with n-BuLi/TMEDA was unsuccessful, a sequence involving monolithiation, silylation and further lithiation at the 6-position gave the 2,6-disilyl derivative in 72% yield: J. Org. Chem., 49, 4657 (1984).
  • • Widely used as a carbocation scavenger in the deblocking of, e.g. N-Boc or N-Cbz (Z) peptides with acidic reagents. Addition of anisole removes t-butyl or benzyl cations from the reaction mixture; see, e.g.: J. Chem. Soc., Chem. Commun., 922 (1976); Chem. Pharm. Bull., 25, 2929 (1977); Chem. Ber., 101, 3649 (1968).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle