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70988-04-4 molecular structure
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3-(3,5-dimethoxyphenyl)-3-oxopropanenitrile

ChemBase ID: 43040
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(=O)CC#N)OC)OC
Canonical SMILES:
COc1cc(cc(c1)OC)C(=O)CC#N
InChI:
InChI=1S/C11H11NO3/c1-14-9-5-8(11(13)3-4-12)6-10(7-9)15-2/h5-7H,3H2,1-2H3
InChIKey:
LKMXJVUYRSDTPZ-UHFFFAOYSA-N

Cite this record

CBID:43040 http://www.chembase.cn/molecule-43040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-dimethoxyphenyl)-3-oxopropanenitrile
IUPAC Traditional name
3-(3,5-dimethoxyphenyl)-3-oxopropanenitrile
Synonyms
3-(3,5-Dimethoxyphenyl)-3-oxopropanenitrile
CAS Number
70988-04-4
MDL Number
MFCD00158877
PubChem SID
162047803
PubChem CID
20387512

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20387512 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.765522  H Acceptors
H Donor LogD (pH = 5.5) 1.1657281 
LogD (pH = 7.4) 1.1657263  Log P 1.1657281 
Molar Refractivity 54.7106 cm3 Polarizability 20.805126 Å3
Polar Surface Area 59.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121 - 123 °C expand Show data source
121-123°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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