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16452-01-0 molecular structure
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3-methoxy-4-methylaniline

ChemBase ID: 42983
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
c1(cc(N)ccc1C)OC
Canonical SMILES:
COc1cc(N)ccc1C
InChI:
InChI=1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3
InChIKey:
ONADZNBSLRAJFW-UHFFFAOYSA-N

Cite this record

CBID:42983 http://www.chembase.cn/molecule-42983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-4-methylaniline
IUPAC Traditional name
5-amino-2-methyl-anisol
Synonyms
(3-methoxy-4-methylphenyl)amine
3-Methoxy-p-toluidine
3-Methoxy-4-methylaniline
4-Methyl-m-anisidine
o-Cresidine
3-Methoxy-4-methylaniline
3-methoxy-4-methylphenylamine
4-甲基-间茴香胺
邻甲酚定
3-甲氧基-4-甲基苯胺
CAS Number
16452-01-0
EC Number
240-500-8
MDL Number
MFCD00025371
PubChem SID
162047746
PubChem CID
27882

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4614377  LogD (pH = 7.4) 1.4995614 
Log P 1.50007  Molar Refractivity 42.2628 cm3
Polarizability 15.751931 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-60°C expand Show data source
57-59 °C expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
CY0888000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/21/22-36/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
9-26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
98% expand Show data source
99+% expand Show data source
Empirical Formula (Hill Notation)
C8H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 724688 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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