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54605-62-8 molecular structure
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3-(4-methoxyphenyl)-3-oxopropanenitrile

ChemBase ID: 42756
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)CC#N)OC
Canonical SMILES:
COc1ccc(cc1)C(=O)CC#N
InChI:
InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
InChIKey:
IKEPUFCALLUUBC-UHFFFAOYSA-N

Cite this record

CBID:42756 http://www.chembase.cn/molecule-42756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)-3-oxopropanenitrile
IUPAC Traditional name
3-(4-methoxyphenyl)-3-oxopropanenitrile
Synonyms
3-(4-Methoxyphenyl)-3-oxopropanenitrile
4-(Cyanoacetyl)anisole
4-Methoxybenzoylacetonitrile
4-Methoxybenzoyl acetonitrile
4-Methoxybenzoylacetonitrile
3-(4-Methoxyphenyl)-3-oxopropanenitrile
4-甲氧基苯甲酰乙腈
4-甲氧基苯甲酰基乙腈
4-甲氧基苄氧基乙腈
CAS Number
54605-62-8
3672-47-7
EC Number
000-000-0
MDL Number
MFCD00067889
Beilstein Number
743909
PubChem SID
24885661
162047519
PubChem CID
233398

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.233311  H Acceptors
H Donor LogD (pH = 5.5) 1.3233994 
LogD (pH = 7.4) 1.3233987  Log P 1.3233994 
Molar Refractivity 48.2474 cm3 Polarizability 18.267406 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-130°C expand Show data source
128 - 130 °C expand Show data source
128-130°C expand Show data source
129-133 °C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X 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
22-36/37/38 expand Show data source
Safety Statements
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
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 681849 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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