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589-16-2 molecular structure
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4-ethylaniline

ChemBase ID: 108969
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
CCc1ccc(N)cc1
Canonical SMILES:
CCc1ccc(cc1)N
InChI:
InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
InChIKey:
HRXZRAXKKNUKRF-UHFFFAOYSA-N

Cite this record

CBID:108969 http://www.chembase.cn/molecule-108969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethylaniline
IUPAC Traditional name
P-ethylaniline
Synonyms
p-ETHYLANILINE
4-Ethylaniline
4-ethyl aniline
4-ethylaniline
4-乙基苯胺
CAS Number
589-16-2
106-49-0
EC Number
209-637-0
MDL Number
MFCD00007921
Beilstein Number
774319
PubChem SID
24894393
24845421
162094642
PubChem CID
11504

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0000477  LogD (pH = 7.4) 2.1008584 
Log P 2.10231  Molar Refractivity 40.4006 cm3
Polarizability 15.108512 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-5 °C(lit.) expand Show data source
-5°C expand Show data source
Boiling Point
216 °C(lit.) expand Show data source
217-218°C expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
97°C(207°F) expand Show data source
Density
0.975 expand Show data source
0.975 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5540 expand Show data source
n20/D 1.554 expand Show data source
n20/D 1.554(lit.) expand Show data source
RTECS
BX9900000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
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
20/21/22-33 expand Show data source
23/24/25-33 expand Show data source
Safety Statements
28-36/37 expand Show data source
36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 + H311 + H331-H373 expand Show data source
H301-H331-H312-H373 expand Show data source
GHS Precautionary statements
P260-P301+P310-P302+P352-P321-P405-P501A expand Show data source
P261-P280-P301 + P310-P311 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
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5C6H4NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209393 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - E12001 external link
Packaging
5, 100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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