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207919-09-3 molecular structure
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2,3,4-trifluorobenzamide

ChemBase ID: 8150
Molecular Formular: C7H4F3NO
Molecular Mass: 175.1079696
Monoisotopic Mass: 175.02449841
SMILES and InChIs

SMILES:
c1c(C(=O)N)c(F)c(F)c(c1)F
Canonical SMILES:
NC(=O)c1ccc(c(c1F)F)F
InChI:
InChI=1S/C7H4F3NO/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H2,11,12)
InChIKey:
XGOGYOBKQVLGAY-UHFFFAOYSA-N

Cite this record

CBID:8150 http://www.chembase.cn/molecule-8150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4-trifluorobenzamide
IUPAC Traditional name
2,3,4-trifluorobenzamide
Synonyms
2,3,4-Trifluorobenzamide 97%
2,3,4-Trifluorobenzamide
2,3,4-Trifluorobenzamide
2,3,4-三氟苯甲酰胺
CAS Number
207919-09-3
MDL Number
MFCD00061265
PubChem SID
160971457
PubChem CID
594554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 594554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.135014  H Acceptors
H Donor LogD (pH = 5.5) 1.251992 
LogD (pH = 7.4) 1.251999  Log P 1.2519919 
Molar Refractivity 35.7856 cm3 Polarizability 12.609395 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
127-129°C expand Show data source
127-129°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
26-36 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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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