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345-70-0 molecular structure
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bis(3-fluorophenyl)methanone

ChemBase ID: 9868
Molecular Formular: C13H8F2O
Molecular Mass: 218.1988264
Monoisotopic Mass: 218.05432132
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1)F)c1cccc(c1)F
Canonical SMILES:
Fc1cccc(c1)C(=O)c1cccc(c1)F
InChI:
InChI=1S/C13H8F2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H
InChIKey:
UBJLBNGSWJBOGI-UHFFFAOYSA-N

Cite this record

CBID:9868 http://www.chembase.cn/molecule-9868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(3-fluorophenyl)methanone
IUPAC Traditional name
bis(3-fluorophenyl)methanone
Synonyms
3,3'-Difluorobenzophenone
Bis(3-fluorophenyl)methanone
3,3'-Difluorobenzophenone 99%
3,3′-Difluorobenzophenone
3,3'-Difluorobenzophenone
3,3'-二氟二苯甲酮
3,3'-二氟苯甲酮
CAS Number
345-70-0
MDL Number
MFCD00000337
Beilstein Number
1959286
PubChem SID
160973175
24859646
PubChem CID
579502

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7180028  LogD (pH = 7.4) 3.7180028 
Log P 3.7180028  Molar Refractivity 57.0663 cm3
Polarizability 21.310133 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-60°C expand Show data source
58-60°C expand Show data source
59-61 °C(lit.) expand Show data source
59-61°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
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
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
(FC6H4)2CO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 327174 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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