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538-86-3 molecular structure
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(methoxymethyl)benzene

ChemBase ID: 86574
Molecular Formular: C8H10O
Molecular Mass: 122.1644
Monoisotopic Mass: 122.07316494
SMILES and InChIs

SMILES:
O(Cc1ccccc1)C
Canonical SMILES:
COCc1ccccc1
InChI:
InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey:
GQKZBCPTCWJTAS-UHFFFAOYSA-N

Cite this record

CBID:86574 http://www.chembase.cn/molecule-86574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(methoxymethyl)benzene
IUPAC Traditional name
benzyl methyl ether
Synonyms
Benzyl methyl ether
(methoxymethyl)benzene
1-(Methoxymethyl)benzene
alpha-Methoxytoluene
苄甲醚
苯甲基甲基醚
CAS Number
538-86-3
EC Number
208-705-7
MDL Number
MFCD00025901
Merck Index
141140
PubChem SID
162073690
24871298
PubChem CID
10869

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8490225  LogD (pH = 7.4) 1.8490225 
Log P 1.8490225  Molar Refractivity 37.6251 cm3
Polarizability 14.7156725 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
-53°C expand Show data source
Boiling Point
173-175°C expand Show data source
174 °C(lit.) expand Show data source
174°C expand Show data source
Flash Point
131 °F expand Show data source
55 °C expand Show data source
55.5°C expand Show data source
56°C(133°F) expand Show data source
Density
0.940 expand Show data source
0.987 expand Show data source
0.987 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5015 expand Show data source
n20/D 1.502(lit.) expand Show data source
Hydrophobicity(logP)
1.92 expand Show data source
Storage Warning
Irritant expand Show data source
UN Number
3271 expand Show data source
UN3271 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
3 expand Show data source
III expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 3271 3/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
C6H5CH2OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 476730 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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