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91-67-8 molecular structure
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N,N-diethyl-3-methylaniline

ChemBase ID: 107239
Molecular Formular: C11H17N
Molecular Mass: 163.25938
Monoisotopic Mass: 163.13609955
SMILES and InChIs

SMILES:
CCN(CC)c1cccc(C)c1
Canonical SMILES:
CCN(c1cccc(c1)C)CC
InChI:
InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
InChIKey:
CIPVVROJHKLHJI-UHFFFAOYSA-N

Cite this record

CBID:107239 http://www.chembase.cn/molecule-107239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-3-methylaniline
IUPAC Traditional name
N,N-diethyl-3-methylaniline
Synonyms
N,N-DIETHYL-m-TOLUIDINE
N,N-diethyl-N-(3-methylphenyl)amine
N,N-Diethyl-3-methylaniline
N,N-Diethyl-m-toluidine
CAS Number
91-67-8
EC Number
202-089-3
MDL Number
MFCD00035795
PubChem SID
162094518
PubChem CID
66679

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6897187  LogD (pH = 7.4) 3.2913647 
Log P 3.308327  Molar Refractivity 55.025 cm3
Polarizability 20.649513 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
231-232 °C(lit.) expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Density
0.922 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.536(lit.) expand Show data source
Hydrophobicity(logP)
3.864 expand Show data source
RTECS
CX9869375 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
20-24/25-51/53 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
36/37-45-61 expand Show data source
S:20-25-26-37/39 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H411 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311 expand Show data source
Purity
≥99.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4N(C2H5)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05203014 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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