Home > Compound List > Compound details
91949-95-0 molecular structure
click picture or here to close

4-(propan-2-yloxy)benzonitrile

ChemBase ID: 257706
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
N#Cc1ccc(OC(C)C)cc1
Canonical SMILES:
CC(Oc1ccc(cc1)C#N)C
InChI:
InChI=1S/C10H11NO/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3
InChIKey:
OJZKKEGJFOAAAV-UHFFFAOYSA-N

Cite this record

CBID:257706 http://www.chembase.cn/molecule-257706.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(propan-2-yloxy)benzonitrile
IUPAC Traditional name
4-isopropoxybenzonitrile
Synonyms
4-isopropoxybenzonitrile
CAS Number
91949-95-0
MDL Number
MFCD09929011
PubChem SID
164313616
PubChem CID
11008227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39841 external link Add to cart Please log in.
Data Source Data ID
PubChem 11008227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4450538  LogD (pH = 7.4) 2.4450538 
Log P 2.4450538  Molar Refractivity 47.4102 cm3
Polarizability 18.36018 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
50 - 52°C expand Show data source
Hydrophobicity(logP)
2.657 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle