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515848-62-1 molecular structure
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3-bromo-5-methoxy-4-(propan-2-yloxy)benzonitrile

ChemBase ID: 37195
Molecular Formular: C11H12BrNO2
Molecular Mass: 270.12248
Monoisotopic Mass: 269.00514063
SMILES and InChIs

SMILES:
c1(c(cc(cc1Br)C#N)OC)OC(C)C
Canonical SMILES:
N#Cc1cc(Br)c(c(c1)OC)OC(C)C
InChI:
InChI=1S/C11H12BrNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3
InChIKey:
DNCFZWKSHFLLGT-UHFFFAOYSA-N

Cite this record

CBID:37195 http://www.chembase.cn/molecule-37195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-methoxy-4-(propan-2-yloxy)benzonitrile
IUPAC Traditional name
3-bromo-4-isopropoxy-5-methoxybenzonitrile
Synonyms
3-Bromo-4-isopropoxy-5-methoxybenzonitrile
3-Bromo-4-isopropoxy-5-methoxybenzonitrile
3-溴-4-异丙氧基-5-甲氧基苯甲腈
CAS Number
515848-62-1
MDL Number
MFCD02256549
PubChem SID
161000502
PubChem CID
735529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0561352  LogD (pH = 7.4) 3.0561352 
Log P 3.0561352  Molar Refractivity 61.4962 cm3
Polarizability 23.715004 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
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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