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7223-50-9 molecular structure
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2-(prop-2-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 39911
Molecular Formular: C11H7NO2
Molecular Mass: 185.17878
Monoisotopic Mass: 185.04767847
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2)CC#C
Canonical SMILES:
C#CCN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C11H7NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2
InChIKey:
PAZCLCHJOWLTGA-UHFFFAOYSA-N

Cite this record

CBID:39911 http://www.chembase.cn/molecule-39911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(prop-2-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(prop-2-yn-1-yl)isoindole-1,3-dione
Synonyms
2-(2-Propynyl)-1H-isoindole-1,3(2H)-dione
N-Propargylphthalimide
N-Propargylphthalimide
N-丙炔基邻苯二甲酸胺
N-炔丙基邻苯二甲酰亚胺
CAS Number
7223-50-9
EC Number
230-621-4
MDL Number
MFCD00065028
PubChem SID
161003218
PubChem CID
81644

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1451821  LogD (pH = 7.4) 1.1451821 
Log P 1.1451821  Molar Refractivity 51.7917 cm3
Polarizability 18.570887 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138 - 140 °C expand Show data source
138-140°C expand Show data source
148-152 °C expand Show data source
148-152°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696072 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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