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21962-53-8 molecular structure
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3-formyl-4-methoxybenzonitrile

ChemBase ID: 144464
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
COc1ccc(cc1C=O)C#N
Canonical SMILES:
O=Cc1cc(C#N)ccc1OC
InChI:
InChI=1S/C9H7NO2/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4,6H,1H3
InChIKey:
HJDXZGCTGAWUFZ-UHFFFAOYSA-N

Cite this record

CBID:144464 http://www.chembase.cn/molecule-144464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-formyl-4-methoxybenzonitrile
IUPAC Traditional name
3-formyl-4-methoxybenzonitrile
Synonyms
3-Formyl-4-methoxybenzonitrile
5-Cyano-2-methoxybenzaldehyde
CAS Number
21962-53-8
MDL Number
MFCD13195275
PubChem SID
162238679
PubChem CID
10241098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
729426 external link Add to cart Please log in.
Data Source Data ID
PubChem 10241098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.384173  LogD (pH = 7.4) 1.384173 
Log P 1.384173  Molar Refractivity 44.8268 cm3
Polarizability 16.577152 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
115-120 °C expand Show data source
European Hazard Symbols
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
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
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 729426 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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