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578-54-1 molecular structure
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2-ethylaniline

ChemBase ID: 108968
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
CCc1ccccc1N
Canonical SMILES:
CCc1ccccc1N
InChI:
InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3
InChIKey:
MLPVBIWIRCKMJV-UHFFFAOYSA-N

Cite this record

CBID:108968 http://www.chembase.cn/molecule-108968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylaniline
IUPAC Traditional name
O-ethylaniline
Synonyms
o-ETHYLANILINE
2-ethylbenzenamine
2-Ethylaniline
2-乙基苯胺
CAS Number
578-54-1
EC Number
209-424-2
MDL Number
MFCD00007751
Beilstein Number
1841268
PubChem SID
24845418
24894392
162096125
PubChem CID
11357

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0693612  LogD (pH = 7.4) 2.101879 
Log P 2.10231  Molar Refractivity 40.4006 cm3
Polarizability 15.109457 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
-44 °C(lit.) expand Show data source
-47°C expand Show data source
Boiling Point
208-210°C expand Show data source
210 °C(lit.) expand Show data source
Flash Point
199.4 °F expand Show data source
91°C(196°F) expand Show data source
93 °C expand Show data source
Density
0.983 expand Show data source
0.983 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5600 expand Show data source
n20/D 1.559(lit.) expand Show data source
n20/D 1.560 expand Show data source
Vapor Pressure
0.11 mmHg ( 20 °C) expand Show data source
Vapor Density
4.2 (vs air) expand Show data source
RTECS
BX9800000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2273 expand Show data source
UN2273 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
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-33 expand Show data source
23/24/25-33 expand Show data source
R:22 expand Show data source
Safety Statements
28-36/37 expand Show data source
36/37/39-45 expand Show data source
S:36/37/39 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
H311 + H331-H373 expand Show data source
H331-H302-H312-H373-H227 expand Show data source
GHS Precautionary statements
P210-P260-P302+P352-P321-P405-P501A expand Show data source
P261-P280-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
RID/ADR
UN 2273 6.1/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% 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 - 05209392 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - E11803 external link
Packaging
100, 250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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