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54060-30-9 molecular structure
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3-ethynylaniline

ChemBase ID: 67680
Molecular Formular: C8H7N
Molecular Mass: 117.14788
Monoisotopic Mass: 117.05784923
SMILES and InChIs

SMILES:
C(#C)c1cc(ccc1)N
Canonical SMILES:
C#Cc1cccc(c1)N
InChI:
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
InChIKey:
NNKQLUVBPJEUOR-UHFFFAOYSA-N

Cite this record

CBID:67680 http://www.chembase.cn/molecule-67680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethynylaniline
IUPAC Traditional name
3-ethynylaniline
Synonyms
3-Aminophenylacetylene
(3-Ethynylphenyl)amine
(m-Aminophenyl)acetylene
1-Amino-3-ethynylbenzene
3-Acetylenylaniline-d4
3-Amino-1-ethynylbenzene
3-Ethynylaniline
3-Ethynylbenzenamine
m-Ethynylaniline
3-Ethynylaniline
3-Aminophenylacetylene
3-Ethynylaniline
3-氨基苯基乙炔
3-乙炔基苯胺
CAS Number
54060-30-9
EC Number
258-944-6
MDL Number
MFCD00014779
Beilstein Number
2935417
PubChem SID
162033415
24873187
PubChem CID
104682

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2788833  LogD (pH = 7.4) 1.2949464 
Log P 1.2951552  Molar Refractivity 35.9307 cm3
Polarizability 14.0712805 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)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Brown Oil expand Show data source
Melting Point
27°C expand Show data source
Boiling Point
70°C/1mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
138.2 °F expand Show data source
59 °C expand Show data source
Density
1.040 expand Show data source
Refractive Index
1.6170 expand Show data source
Hydrophobicity(logP)
1.185 expand Show data source
Storage Warning
Flammable expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 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
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
21/22-36/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-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
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HC≡CC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 498289 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - E685070 external link
Reagent in the preparation of a metabolite of Erlotinib (E625000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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