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838852-23-6 molecular structure
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N-(2,6-difluorophenyl)-3-methylbenzamide

ChemBase ID: 301101
Molecular Formular: C14H11F2NO
Molecular Mass: 247.2400464
Monoisotopic Mass: 247.08087042
SMILES and InChIs

SMILES:
Cc1cccc(c1)C(=O)Nc1c(cccc1F)F
Canonical SMILES:
Cc1cccc(c1)C(=O)Nc1c(F)cccc1F
InChI:
InChI=1S/C14H11F2NO/c1-9-4-2-5-10(8-9)14(18)17-13-11(15)6-3-7-12(13)16/h2-8H,1H3,(H,17,18)
InChIKey:
ZFSPKMKXFFLVLV-UHFFFAOYSA-N

Cite this record

CBID:301101 http://www.chembase.cn/molecule-301101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,6-difluorophenyl)-3-methylbenzamide
IUPAC Traditional name
N-(2,6-difluorophenyl)-3-methylbenzamide
Synonyms
N-(2,6-Difluorophenyl)-3-methylbenzamide
CAS Number
838852-23-6
MDL Number
MFCD07359616

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.16027  H Acceptors
H Donor LogD (pH = 5.5) 3.863955 
LogD (pH = 7.4) 3.8638842  Log P 3.863956 
Molar Refractivity 67.0655 cm3 Polarizability 24.054293 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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