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31909-58-7 molecular structure
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3-(furan-2-yl)-3-oxopropanenitrile

ChemBase ID: 81005
Molecular Formular: C7H5NO2
Molecular Mass: 135.1201
Monoisotopic Mass: 135.03202841
SMILES and InChIs

SMILES:
N#CCC(=O)c1ccco1
Canonical SMILES:
N#CCC(=O)c1ccco1
InChI:
InChI=1S/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
InChIKey:
RZNSHBXVTAHWPP-UHFFFAOYSA-N

Cite this record

CBID:81005 http://www.chembase.cn/molecule-81005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(furan-2-yl)-3-oxopropanenitrile
IUPAC Traditional name
3-(furan-2-yl)-3-oxopropanenitrile
Synonyms
3-(Fur-2-yl)-3-oxopropanenitrile
2-Furoylacetonitrile
3-(2-furyl)-3-oxopropanenitrile
2-呋喃甲酰乙腈
CAS Number
31909-58-7
EC Number
000-000-0
MDL Number
MFCD00052210
Beilstein Number
111902
PubChem SID
24881123
162068124
PubChem CID
141671

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.322081  H Acceptors
H Donor LogD (pH = 5.5) 0.5413166 
LogD (pH = 7.4) 0.54126537  Log P 0.5413173 
Molar Refractivity 34.1751 cm3 Polarizability 12.673853 Å3
Polar Surface Area 54.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-80°C expand Show data source
81-85 °C(lit.) expand Show data source
Partition Coefficient
-0.426 expand Show data source
Storage Warning
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
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
Empirical Formula (Hill Notation)
C7H5NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 586528 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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