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52670-38-9 molecular structure
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2-ethynylaniline

ChemBase ID: 139430
Molecular Formular: C8H7N
Molecular Mass: 117.14788
Monoisotopic Mass: 117.05784923
SMILES and InChIs

SMILES:
C#Cc1ccccc1N
Canonical SMILES:
C#Cc1ccccc1N
InChI:
InChI=1S/C8H7N/c1-2-7-5-3-4-6-8(7)9/h1,3-6H,9H2
InChIKey:
ALQPJHSFIXARGX-UHFFFAOYSA-N

Cite this record

CBID:139430 http://www.chembase.cn/molecule-139430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynylaniline
IUPAC Traditional name
2-ethynylaniline
Synonyms
2-Ethynylaniline
2-乙炔基苯胺
CAS Number
52670-38-9
MDL Number
MFCD00168862
PubChem SID
162233678
24881709
PubChem CID
4153905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
597651 external link Add to cart Please log in.
Data Source Data ID
PubChem 4153905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2880524  LogD (pH = 7.4) 1.295065 
Log P 1.2951552  Molar Refractivity 35.9307 cm3
Polarizability 14.0719385 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)
Boiling Point
229-230 °C(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
1.030 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.6200(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
98% expand Show data source
Linear Formula
HC≡CC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 597651 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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