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100-84-5 molecular structure
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1-methoxy-3-methylbenzene

ChemBase ID: 89193
Molecular Formular: C8H10O
Molecular Mass: 122.1644
Monoisotopic Mass: 122.07316494
SMILES and InChIs

SMILES:
O(c1cc(ccc1)C)C
Canonical SMILES:
COc1cccc(c1)C
InChI:
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
InChIKey:
OSIGJGFTADMDOB-UHFFFAOYSA-N

Cite this record

CBID:89193 http://www.chembase.cn/molecule-89193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-3-methylbenzene
IUPAC Traditional name
M-methylanisole
Synonyms
3-Methoxytoluene
1-Methoxy-3-methylbenzene
Methyl 3-methylphenyl ether
3-Methylanisole
3-Methylanisole
m-Cresyl methyl ether
m-METHYLANISOLE
间甲基苯甲醚
3-甲基苯甲醚
CAS Number
100-84-5
EC Number
202-893-4
MDL Number
MFCD00008395
Beilstein Number
907023
PubChem SID
24848934
162076076
PubChem CID
7530

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 14.624888 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
175-176 °C(lit.) expand Show data source
175-176°C expand Show data source
175-180°C expand Show data source
Flash Point
125.6 °F expand Show data source
52 °C expand Show data source
54°C expand Show data source
54°C(129°F) expand Show data source
Density
0.969 expand Show data source
0.969 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5130 expand Show data source
n20/D 1.513(lit.) expand Show data source
Storage Warning
Flammable/Harmful/Irritant expand Show data source
RTECS
BZ8778000 expand Show data source
European Hazard Symbols
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
German water hazard class
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
10 expand Show data source
10-22 expand Show data source
Safety Statements
16-23-24/25 expand Show data source
23 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 expand Show data source
H226-H302 expand Show data source
GHS Precautionary statements
P261 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
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4OCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213519 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 149160 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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