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515831-52-4 molecular structure
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3-bromo-5-ethoxy-4-methoxybenzonitrile

ChemBase ID: 239942
Molecular Formular: C10H10BrNO2
Molecular Mass: 256.0959
Monoisotopic Mass: 254.98949057
SMILES and InChIs

SMILES:
c1(c(cc(C#N)cc1OCC)Br)OC
Canonical SMILES:
CCOc1cc(C#N)cc(c1OC)Br
InChI:
InChI=1S/C10H10BrNO2/c1-3-14-9-5-7(6-12)4-8(11)10(9)13-2/h4-5H,3H2,1-2H3
InChIKey:
CFCAZYRKZVCXAK-UHFFFAOYSA-N

Cite this record

CBID:239942 http://www.chembase.cn/molecule-239942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-ethoxy-4-methoxybenzonitrile
IUPAC Traditional name
3-bromo-5-ethoxy-4-methoxybenzonitrile
Synonyms
3-Bromo-5-ethoxy-4-methoxybenzonitrile
3-bromo-5-ethoxy-4-methoxybenzonitrile
3-溴-5-乙氧基-4-甲氧基苯甲腈
CAS Number
515831-52-4
MDL Number
MFCD02256583
PubChem SID
164295852
PubChem CID
4532814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4532814 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 21.901743 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.732 expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 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
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
95% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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