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83728-40-9 molecular structure
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2-(cyclopropylmethoxy)benzonitrile

ChemBase ID: 84746
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
N#Cc1ccccc1OCC1CC1
Canonical SMILES:
N#Cc1ccccc1OCC1CC1
InChI:
InChI=1S/C11H11NO/c12-7-10-3-1-2-4-11(10)13-8-9-5-6-9/h1-4,9H,5-6,8H2
InChIKey:
CHNJGSSTVQFKLP-UHFFFAOYSA-N

Cite this record

CBID:84746 http://www.chembase.cn/molecule-84746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cyclopropylmethoxy)benzonitrile
IUPAC Traditional name
2-(cyclopropylmethoxy)benzonitrile
Synonyms
2-(Cyclopropylmethoxy)benzonitrile
CAS Number
83728-40-9
MDL Number
MFCD01314164
PubChem SID
162071862
PubChem CID
2794893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.452248  LogD (pH = 7.4) 2.452248 
Log P 2.452248  Molar Refractivity 50.1848 cm3
Polarizability 19.474234 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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