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330468-23-0 molecular structure
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N-(4-bromo-3-methylphenyl)-3-methylbenzamide

ChemBase ID: 300535
Molecular Formular: C15H14BrNO
Molecular Mass: 304.18176
Monoisotopic Mass: 303.02587607
SMILES and InChIs

SMILES:
Cc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Br
Canonical SMILES:
Cc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Br
InChI:
InChI=1S/C15H14BrNO/c1-10-4-3-5-12(8-10)15(18)17-13-6-7-14(16)11(2)9-13/h3-9H,1-2H3,(H,17,18)
InChIKey:
KHFIXHHKEXWCOT-UHFFFAOYSA-N

Cite this record

CBID:300535 http://www.chembase.cn/molecule-300535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromo-3-methylphenyl)-3-methylbenzamide
IUPAC Traditional name
N-(4-bromo-3-methylphenyl)-3-methylbenzamide
Synonyms
N-(4-Bromo-3-methylphenyl)-3-methylbenzamide
CAS Number
330468-23-0
MDL Number
MFCD01213549

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.363908  H Acceptors
H Donor LogD (pH = 5.5) 4.860726 
LogD (pH = 7.4) 4.860726  Log P 4.860726 
Molar Refractivity 79.2967 cm3 Polarizability 29.166948 Å3
Polar Surface Area 29.1 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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