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428472-49-5 molecular structure
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2-chloro-N-[(2-methylphenyl)methyl]benzamide

ChemBase ID: 300346
Molecular Formular: C15H14ClNO
Molecular Mass: 259.73076
Monoisotopic Mass: 259.07639175
SMILES and InChIs

SMILES:
Cc1ccccc1CNC(=O)c1ccccc1Cl
Canonical SMILES:
Cc1ccccc1CNC(=O)c1ccccc1Cl
InChI:
InChI=1S/C15H14ClNO/c1-11-6-2-3-7-12(11)10-17-15(18)13-8-4-5-9-14(13)16/h2-9H,10H2,1H3,(H,17,18)
InChIKey:
CPUXXWYCZUADAA-UHFFFAOYSA-N

Cite this record

CBID:300346 http://www.chembase.cn/molecule-300346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[(2-methylphenyl)methyl]benzamide
IUPAC Traditional name
2-chloro-N-[(2-methylphenyl)methyl]benzamide
Synonyms
2-Chloro-N-(2-methylbenzyl)benzamide
CAS Number
428472-49-5
MDL Number
MFCD02919609

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.61855  H Acceptors
H Donor LogD (pH = 5.5) 3.8895013 
LogD (pH = 7.4) 3.889501  Log P 3.8895013 
Molar Refractivity 74.4917 cm3 Polarizability 28.23551 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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