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781654-31-7 molecular structure
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3-bromo-4,5-dimethoxybenzonitrile

ChemBase ID: 297527
Molecular Formular: C9H8BrNO2
Molecular Mass: 242.06932
Monoisotopic Mass: 240.9738405
SMILES and InChIs

SMILES:
COc1cc(cc(c1OC)Br)C#N
Canonical SMILES:
COc1cc(C#N)cc(c1OC)Br
InChI:
InChI=1S/C9H8BrNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3
InChIKey:
PTCVIEQABWPBTA-UHFFFAOYSA-N

Cite this record

CBID:297527 http://www.chembase.cn/molecule-297527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4,5-dimethoxybenzonitrile
IUPAC Traditional name
3-bromo-4,5-dimethoxybenzonitrile
Synonyms
3-Bromo-4,5-dimethoxybenzonitrile
3-溴-4,5-二甲氧基苯甲腈
CAS Number
781654-31-7
MDL Number
MFCD02256494
PubChem SID
180683058
PubChem CID
735526

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 735526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.282752  LogD (pH = 7.4) 2.282752 
Log P 2.282752  Molar Refractivity 52.3288 cm3
Polarizability 20.092974 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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