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6609-58-1 molecular structure
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2-propoxybenzonitrile

ChemBase ID: 52206
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
C(#N)c1c(cccc1)OCCC
Canonical SMILES:
CCCOc1ccccc1C#N
InChI:
InChI=1S/C10H11NO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6H,2,7H2,1H3
InChIKey:
WLODJVVNLOYYEE-UHFFFAOYSA-N

Cite this record

CBID:52206 http://www.chembase.cn/molecule-52206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propoxybenzonitrile
IUPAC Traditional name
2-propoxybenzonitrile
Synonyms
2-Propoxybenzonitrile
CAS Number
6609-58-1
MDL Number
MFCD00270128
PubChem SID
162056969
PubChem CID
2760470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2760470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.551001  LogD (pH = 7.4) 2.551001 
Log P 2.551001  Molar Refractivity 47.5154 cm3
Polarizability 18.36326 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
101°C/1mm expand Show data source
Density
1.02 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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