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832674-46-1 molecular structure
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2-bromo-4-(2-hydroxyethoxy)-5-methoxybenzonitrile

ChemBase ID: 297528
Molecular Formular: C10H10BrNO3
Molecular Mass: 272.0953
Monoisotopic Mass: 270.98440519
SMILES and InChIs

SMILES:
COc1cc(c(cc1OCCO)Br)C#N
Canonical SMILES:
OCCOc1cc(Br)c(cc1OC)C#N
InChI:
InChI=1S/C10H10BrNO3/c1-14-9-4-7(6-12)8(11)5-10(9)15-3-2-13/h4-5,13H,2-3H2,1H3
InChIKey:
IEYASXGZDIWRMO-UHFFFAOYSA-N

Cite this record

CBID:297528 http://www.chembase.cn/molecule-297528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-(2-hydroxyethoxy)-5-methoxybenzonitrile
IUPAC Traditional name
2-bromo-4-(2-hydroxyethoxy)-5-methoxybenzonitrile
Synonyms
2-Bromo-4-(2-hydroxyethoxy)-5-methoxybenzonitrile
2-溴-4-(2-羟基乙氧基)-5-甲氧基苯甲腈
CAS Number
832674-46-1
MDL Number
MFCD02256792
PubChem SID
180683059
PubChem CID
7022291

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 7022291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.101991  H Acceptors
H Donor LogD (pH = 5.5) 1.59265 
LogD (pH = 7.4) 1.59265  Log P 1.59265 
Molar Refractivity 58.6211 cm3 Polarizability 22.602749 Å3
Polar Surface Area 62.48 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
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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