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331989-09-4 molecular structure
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N-[(4-chlorophenyl)methyl]-2-methoxybenzamide

ChemBase ID: 300712
Molecular Formular: C15H14ClNO2
Molecular Mass: 275.73016
Monoisotopic Mass: 275.07130637
SMILES and InChIs

SMILES:
COc1ccccc1C(=O)NCc1ccc(cc1)Cl
Canonical SMILES:
COc1ccccc1C(=O)NCc1ccc(cc1)Cl
InChI:
InChI=1S/C15H14ClNO2/c1-19-14-5-3-2-4-13(14)15(18)17-10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3,(H,17,18)
InChIKey:
PDJUGMBGZLVSBD-UHFFFAOYSA-N

Cite this record

CBID:300712 http://www.chembase.cn/molecule-300712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-chlorophenyl)methyl]-2-methoxybenzamide
IUPAC Traditional name
N-[(4-chlorophenyl)methyl]-2-methoxybenzamide
Synonyms
N-(4-Chlorobenzyl)-2-methoxybenzamide
CAS Number
331989-09-4
MDL Number
MFCD01152879

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.119324  H Acceptors
H Donor LogD (pH = 5.5) 3.2184086 
LogD (pH = 7.4) 3.2184086  Log P 3.2184088 
Molar Refractivity 75.9137 cm3 Polarizability 28.975897 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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