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135748-33-3 molecular structure
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2,4-dichloro-5-fluorobenzamide

ChemBase ID: 8997
Molecular Formular: C7H4Cl2FNO
Molecular Mass: 208.0171632
Monoisotopic Mass: 206.96539733
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)Cl)C(=O)N)F)Cl
Canonical SMILES:
NC(=O)c1cc(F)c(cc1Cl)Cl
InChI:
InChI=1S/C7H4Cl2FNO/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H2,11,12)
InChIKey:
SKSVSZRFINHARI-UHFFFAOYSA-N

Cite this record

CBID:8997 http://www.chembase.cn/molecule-8997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-5-fluorobenzamide
IUPAC Traditional name
2,4-dichloro-5-fluorobenzamide
Synonyms
2,4-Dichloro-5-fluorobenzamide
2,4-Dichloro-5-fluorobenzamide
2,4-二氯-5-氟苯甲酰胺
CAS Number
135748-33-3
MDL Number
MFCD01631478
PubChem SID
160972304
PubChem CID
2774011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.458138  H Acceptors
H Donor LogD (pH = 5.5) 2.1746774 
LogD (pH = 7.4) 2.1746807  Log P 2.1746774 
Molar Refractivity 44.9624 cm3 Polarizability 16.863607 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
158-160°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
26-37/39 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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