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428485-16-9 molecular structure
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4-bromo-N-[(2-methylphenyl)methyl]benzamide

ChemBase ID: 300063
Molecular Formular: C15H14BrNO
Molecular Mass: 304.18176
Monoisotopic Mass: 303.02587607
SMILES and InChIs

SMILES:
Cc1ccccc1CNC(=O)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)C(=O)NCc1ccccc1C
InChI:
InChI=1S/C15H14BrNO/c1-11-4-2-3-5-13(11)10-17-15(18)12-6-8-14(16)9-7-12/h2-9H,10H2,1H3,(H,17,18)
InChIKey:
ZEBQWYZVDIOOJY-UHFFFAOYSA-N

Cite this record

CBID:300063 http://www.chembase.cn/molecule-300063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-[(2-methylphenyl)methyl]benzamide
IUPAC Traditional name
4-bromo-N-[(2-methylphenyl)methyl]benzamide
Synonyms
4-Bromo-N-(2-methylbenzyl)benzamide
CAS Number
428485-16-9
MDL Number
MFCD03134941

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.476704  H Acceptors
H Donor LogD (pH = 5.5) 4.054209 
LogD (pH = 7.4) 4.054209  Log P 4.054209 
Molar Refractivity 77.3097 cm3 Polarizability 29.062855 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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