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546096-42-8 molecular structure
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N-(4-chloro-2-fluorophenyl)-2-methoxybenzamide

ChemBase ID: 300943
Molecular Formular: C14H11ClFNO2
Molecular Mass: 279.6940432
Monoisotopic Mass: 279.0462345
SMILES and InChIs

SMILES:
COc1ccccc1C(=O)Nc1ccc(cc1F)Cl
Canonical SMILES:
COc1ccccc1C(=O)Nc1ccc(cc1F)Cl
InChI:
InChI=1S/C14H11ClFNO2/c1-19-13-5-3-2-4-10(13)14(18)17-12-7-6-9(15)8-11(12)16/h2-8H,1H3,(H,17,18)
InChIKey:
JNTOCSDSQDFLCM-UHFFFAOYSA-N

Cite this record

CBID:300943 http://www.chembase.cn/molecule-300943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chloro-2-fluorophenyl)-2-methoxybenzamide
IUPAC Traditional name
N-(4-chloro-2-fluorophenyl)-2-methoxybenzamide
Synonyms
N-(2-Fluoro-4-chlorophenyl)-2-methoxybenzamide
CAS Number
546096-42-8
MDL Number
MFCD03395137

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.562739  H Acceptors
H Donor LogD (pH = 5.5) 3.6542056 
LogD (pH = 7.4) 3.6541777  Log P 3.654206 
Molar Refractivity 73.0759 cm3 Polarizability 27.032372 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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