Home > Compound List > Compound details
515846-45-4 molecular structure
click picture or here to close

2-bromo-4-ethoxy-5-methoxybenzonitrile

ChemBase ID: 37186
Molecular Formular: C10H10BrNO2
Molecular Mass: 256.0959
Monoisotopic Mass: 254.98949057
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)Br)C#N)OC)OCC
Canonical SMILES:
CCOc1cc(Br)c(cc1OC)C#N
InChI:
InChI=1S/C10H10BrNO2/c1-3-14-10-5-8(11)7(6-12)4-9(10)13-2/h4-5H,3H2,1-2H3
InChIKey:
DQVRTBPRKJRONY-UHFFFAOYSA-N

Cite this record

CBID:37186 http://www.chembase.cn/molecule-37186.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-ethoxy-5-methoxybenzonitrile
IUPAC Traditional name
2-bromo-4-ethoxy-5-methoxybenzonitrile
Synonyms
2-Bromo-4-ethoxy-5-methoxybenzonitrile
2-Bromo-4-ethoxy-5-methoxybenzonitrile
2-溴-4-乙氧基-5-甲氧基苯甲腈
CAS Number
515846-45-4
MDL Number
MFCD02256766
PubChem SID
161000493
PubChem CID
4570375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4570375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.63956  LogD (pH = 7.4) 2.63956 
Log P 2.63956  Molar Refractivity 57.0774 cm3
Polarizability 21.898594 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% 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