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102587-42-8 molecular structure
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N-(3,4-dichlorophenyl)-4-fluorobenzamide

ChemBase ID: 299975
Molecular Formular: C13H8Cl2FNO
Molecular Mass: 284.1131232
Monoisotopic Mass: 282.99669746
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)Nc1ccc(c(c1)Cl)Cl)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)Nc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C13H8Cl2FNO/c14-11-6-5-10(7-12(11)15)17-13(18)8-1-3-9(16)4-2-8/h1-7H,(H,17,18)
InChIKey:
FUYXLDMADGPCLY-UHFFFAOYSA-N

Cite this record

CBID:299975 http://www.chembase.cn/molecule-299975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4-dichlorophenyl)-4-fluorobenzamide
IUPAC Traditional name
N-(3,4-dichlorophenyl)-4-fluorobenzamide
Synonyms
N-(3,4-Dichlorophenyl)-4-fluorobenzamide
CAS Number
102587-42-8
MDL Number
MFCD00439058
PubChem SID
180685506
PubChem CID
693064

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 693064 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.755693  H Acceptors
H Donor LogD (pH = 5.5) 4.4159217 
LogD (pH = 7.4) 4.4159203  Log P 4.4159217 
Molar Refractivity 71.4175 cm3 Polarizability 26.437485 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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