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104-93-8 molecular structure
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1-methoxy-4-methylbenzene

ChemBase ID: 110048
Molecular Formular: C8H10O
Molecular Mass: 122.1644
Monoisotopic Mass: 122.07316494
SMILES and InChIs

SMILES:
COc1ccc(C)cc1
Canonical SMILES:
COc1ccc(cc1)C
InChI:
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChIKey:
CHLICZRVGGXEOD-UHFFFAOYSA-N

Cite this record

CBID:110048 http://www.chembase.cn/molecule-110048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-4-methylbenzene
IUPAC Traditional name
P-methylanisole
Synonyms
4-Methylanisole
p-Cresyl methyl ether
4-Methoxytoluene
p-METHYLANISOLE
对甲基苯甲醚
4-甲基苯甲醚
CAS Number
104-93-8
EC Number
203-253-7
MDL Number
MFCD00008413
Beilstein Number
1237336
PubChem SID
24901246
24882038
162095556
24848881
PubChem CID
7731
FEMA ID
2681
Council of Europe Number
188
Flavis Number
4.015

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.328996  LogD (pH = 7.4) 2.328996 
Log P 2.328996  Molar Refractivity 37.5624 cm3
Polarizability 14.624199 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
-50°C expand Show data source
-50°C expand Show data source
Boiling Point
160°C expand Show data source
174 °C(lit.) expand Show data source
174-175°C expand Show data source
Flash Point
138.2 °F expand Show data source
58°C(136°F) expand Show data source
59 °C expand Show data source
Density
0.966 g/ml expand Show data source
0.968 expand Show data source
0.969 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5110 expand Show data source
n20/D 1.511(lit.) expand Show data source
n20/D 1.512 expand Show data source
Vapor Pressure
5.25 mmHg ( 50 °C) expand Show data source
Organoleptic
cedar; sweet; vanilla; camphoraceous expand Show data source
RTECS
BZ8780000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN3271 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
German water hazard class
1 expand Show data source
3 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
22-38 expand Show data source
R:22-36/37/38 expand Show data source
Safety Statements
23-36/37 expand Show data source
36/37 expand Show data source
S:25-26-36/37/39 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-H302-H315 expand Show data source
GHS Precautionary statements
P261-P280H 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 3 expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W268100 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in steel drum
Sigma Aldrich - 148091 external link
Packaging
1 L in glass bottle
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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