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54813-77-3 molecular structure
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N-ethyl-N-(propan-2-yl)aniline

ChemBase ID: 146229
Molecular Formular: C11H17N
Molecular Mass: 163.25938
Monoisotopic Mass: 163.13609955
SMILES and InChIs

SMILES:
CCN(c1ccccc1)C(C)C
Canonical SMILES:
CCN(c1ccccc1)C(C)C
InChI:
InChI=1S/C11H17N/c1-4-12(10(2)3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
InChIKey:
LHGCJZLKSBOOTD-UHFFFAOYSA-N

Cite this record

CBID:146229 http://www.chembase.cn/molecule-146229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-ethyl-N-(propan-2-yl)aniline
IUPAC Traditional name
N-ethyl-N-isopropylaniline
Synonyms
N-Ethyl-N-isopropylaniline
N-乙基-N-异丙苯胺
CAS Number
54813-77-3
MDL Number
MFCD00274226
PubChem SID
24868059
162240428
PubChem CID
4193577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
443336 external link Add to cart Please log in.
Data Source Data ID
PubChem 4193577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.70197  LogD (pH = 7.4) 3.1994216 
Log P 3.2114806  Molar Refractivity 54.4026 cm3
Polarizability 20.730957 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
223-225 °C(lit.) expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
Density
0.926 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.534(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5N(C2H5)CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 443336 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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