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132980-99-5 molecular structure
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3,5-difluorobenzamide

ChemBase ID: 9050
Molecular Formular: C7H5F2NO
Molecular Mass: 157.1175064
Monoisotopic Mass: 157.03392023
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(=O)N)F)F
Canonical SMILES:
NC(=O)c1cc(F)cc(c1)F
InChI:
InChI=1S/C7H5F2NO/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
InChIKey:
CGOIBYYWOVRGGV-UHFFFAOYSA-N

Cite this record

CBID:9050 http://www.chembase.cn/molecule-9050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluorobenzamide
IUPAC Traditional name
3,5-difluorobenzamide
Synonyms
3,5-Difluorobenzamide 97%
3,5-Difluorobenzamide
3,5-Difluorobenzamide
3,5-二氟苯甲酰胺
CAS Number
132980-99-5
EC Number
000-000-0
MDL Number
MFCD00061138
Beilstein Number
4177620
PubChem SID
24880296
160972357
PubChem CID
2736910

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.222349  H Acceptors
H Donor LogD (pH = 5.5) 1.1092898 
LogD (pH = 7.4) 1.1092906  Log P 1.10929 
Molar Refractivity 35.5692 cm3 Polarizability 12.706526 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
155-157°C expand Show data source
155-157°C expand Show data source
155-159 °C(lit.) 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
Download expand Show data source
German water hazard class
3 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H3F2C(O)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 566403 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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