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330469-21-1 molecular structure
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N-(3,4-difluorophenyl)-2-fluorobenzamide

ChemBase ID: 300755
Molecular Formular: C13H8F3NO
Molecular Mass: 251.2039296
Monoisotopic Mass: 251.05579854
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)Nc1ccc(c(c1)F)F)F
Canonical SMILES:
Fc1cc(ccc1F)NC(=O)c1ccccc1F
InChI:
InChI=1S/C13H8F3NO/c14-10-4-2-1-3-9(10)13(18)17-8-5-6-11(15)12(16)7-8/h1-7H,(H,17,18)
InChIKey:
MZGCMVNHJUDQDD-UHFFFAOYSA-N

Cite this record

CBID:300755 http://www.chembase.cn/molecule-300755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4-difluorophenyl)-2-fluorobenzamide
IUPAC Traditional name
N-(3,4-difluorophenyl)-2-fluorobenzamide
Synonyms
2-Fluoro-N-(3,4-difluorophenyl)benzamide
CAS Number
330469-21-1
MDL Number
MFCD01214111

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.723895  H Acceptors
H Donor LogD (pH = 5.5) 3.4932363 
LogD (pH = 7.4) 3.4932168  Log P 3.4932365 
Molar Refractivity 62.2407 cm3 Polarizability 22.07762 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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