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331435-75-7 molecular structure
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3-chloro-N-(2,4-difluorophenyl)benzamide

ChemBase ID: 299997
Molecular Formular: C13H8ClF2NO
Molecular Mass: 267.6585264
Monoisotopic Mass: 267.026248
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)C(=O)Nc1ccc(cc1F)F
Canonical SMILES:
Fc1ccc(c(c1)F)NC(=O)c1cccc(c1)Cl
InChI:
InChI=1S/C13H8ClF2NO/c14-9-3-1-2-8(6-9)13(18)17-12-5-4-10(15)7-11(12)16/h1-7H,(H,17,18)
InChIKey:
MTINCTZJZIORPE-UHFFFAOYSA-N

Cite this record

CBID:299997 http://www.chembase.cn/molecule-299997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(2,4-difluorophenyl)benzamide
IUPAC Traditional name
3-chloro-N-(2,4-difluorophenyl)benzamide
Synonyms
3-Chloro-N-(2,4-difluorophenyl)benzamide
CAS Number
331435-75-7
MDL Number
MFCD00751584
PubChem SID
180685528
PubChem CID
795600

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 795600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.641344  H Acceptors
H Donor LogD (pH = 5.5) 3.9545789 
LogD (pH = 7.4) 3.9545555  Log P 3.954579 
Molar Refractivity 66.8291 cm3 Polarizability 24.238937 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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