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586394-64-1 molecular structure
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N-(4-bromo-3-methylphenyl)-2-methoxybenzamide

ChemBase ID: 300871
Molecular Formular: C15H14BrNO2
Molecular Mass: 320.18116
Monoisotopic Mass: 319.02079069
SMILES and InChIs

SMILES:
Cc1cc(ccc1Br)NC(=O)c1ccccc1OC
Canonical SMILES:
COc1ccccc1C(=O)Nc1ccc(c(c1)C)Br
InChI:
InChI=1S/C15H14BrNO2/c1-10-9-11(7-8-13(10)16)17-15(18)12-5-3-4-6-14(12)19-2/h3-9H,1-2H3,(H,17,18)
InChIKey:
DAJGBNVYZLWLSV-UHFFFAOYSA-N

Cite this record

CBID:300871 http://www.chembase.cn/molecule-300871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromo-3-methylphenyl)-2-methoxybenzamide
IUPAC Traditional name
N-(4-bromo-3-methylphenyl)-2-methoxybenzamide
Synonyms
N-(4-Bromo-3-methylphenyl)-2-methoxybenzamide
CAS Number
586394-64-1
MDL Number
MFCD03241922

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar H59674 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.475651  H Acceptors
H Donor LogD (pH = 5.5) 4.1896334 
LogD (pH = 7.4) 4.189633  Log P 4.1896334 
Molar Refractivity 80.7187 cm3 Polarizability 29.96178 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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