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261762-41-8 molecular structure
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3-chloro-2,6-difluorobenzamide

ChemBase ID: 7061
Molecular Formular: C7H4ClF2NO
Molecular Mass: 191.5625664
Monoisotopic Mass: 190.99494787
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)C(=O)N)F)Cl
Canonical SMILES:
NC(=O)c1c(F)ccc(c1F)Cl
InChI:
InChI=1S/C7H4ClF2NO/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2H,(H2,11,12)
InChIKey:
TUTOELHQVJTZTO-UHFFFAOYSA-N

Cite this record

CBID:7061 http://www.chembase.cn/molecule-7061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2,6-difluorobenzamide
IUPAC Traditional name
3-chloro-2,6-difluorobenzamide
Synonyms
3-Chloro-2,6-difluorobenzamide
3-Chloro-2,6-difluorobenzamide
3-氯-2,6-二氟苯甲酰胺
CAS Number
261762-41-8
MDL Number
MFCD01631386
PubChem SID
160970368
PubChem CID
2773517

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.959737  H Acceptors
H Donor LogD (pH = 5.5) 1.713336 
LogD (pH = 7.4) 1.7134415  Log P 1.7133347 
Molar Refractivity 40.374 cm3 Polarizability 14.727966 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133-136°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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-P501A 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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