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840481-49-4 molecular structure
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4-bromo-2,6-difluorobenzamide

ChemBase ID: 245656
Molecular Formular: C7H4BrF2NO
Molecular Mass: 236.0135664
Monoisotopic Mass: 234.94443219
SMILES and InChIs

SMILES:
c1(c(cc(cc1F)Br)F)C(=O)N
Canonical SMILES:
NC(=O)c1c(F)cc(cc1F)Br
InChI:
InChI=1S/C7H4BrF2NO/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H2,11,12)
InChIKey:
VYGSRKKGNFFTNB-UHFFFAOYSA-N

Cite this record

CBID:245656 http://www.chembase.cn/molecule-245656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,6-difluorobenzamide
IUPAC Traditional name
4-bromo-2,6-difluorobenzamide
Synonyms
4-bromo-2,6-difluorobenzamide
4-Bromo-2,6-difluorobenzamide
4-溴-2,6-二氟苯甲酰胺
CAS Number
840481-49-4
MDL Number
MFCD13689151
PubChem SID
164301566
PubChem CID
59656682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 59656682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.108621  H Acceptors
H Donor LogD (pH = 5.5) 1.8780435 
LogD (pH = 7.4) 1.8781184  Log P 1.8780426 
Molar Refractivity 43.192 cm3 Polarizability 15.862361 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
172 - 174°C expand Show data source
Hydrophobicity(logP)
1.231 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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-P501A expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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