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1021439-52-0 molecular structure
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N-(2-bromo-4-fluorophenyl)-2-methoxybenzamide

ChemBase ID: 300623
Molecular Formular: C14H11BrFNO2
Molecular Mass: 324.1450432
Monoisotopic Mass: 322.99571882
SMILES and InChIs

SMILES:
COc1ccccc1C(=O)Nc1ccc(cc1Br)F
Canonical SMILES:
COc1ccccc1C(=O)Nc1ccc(cc1Br)F
InChI:
InChI=1S/C14H11BrFNO2/c1-19-13-5-3-2-4-10(13)14(18)17-12-7-6-9(16)8-11(12)15/h2-8H,1H3,(H,17,18)
InChIKey:
CVEPLYNHBLSXCV-UHFFFAOYSA-N

Cite this record

CBID:300623 http://www.chembase.cn/molecule-300623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-bromo-4-fluorophenyl)-2-methoxybenzamide
IUPAC Traditional name
N-(2-bromo-4-fluorophenyl)-2-methoxybenzamide
Synonyms
N-(2-Bromo-4-fluorophenyl)-2-methoxybenzamide
CAS Number
1021439-52-0
MDL Number
MFCD12559362

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.305825  H Acceptors
H Donor LogD (pH = 5.5) 3.818914 
LogD (pH = 7.4) 3.8189087  Log P 3.818914 
Molar Refractivity 75.8939 cm3 Polarizability 27.997425 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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