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652-39-1 molecular structure
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4-fluoro-1,3-dihydro-2-benzofuran-1,3-dione

ChemBase ID: 8432
Molecular Formular: C8H3FO3
Molecular Mass: 166.1060232
Monoisotopic Mass: 166.00662218
SMILES and InChIs

SMILES:
O=C1OC(=O)c2c1cccc2F
Canonical SMILES:
O=C1OC(=O)c2c1c(F)ccc2
InChI:
InChI=1S/C8H3FO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
InChIKey:
WWJAZKZLSDRAIV-UHFFFAOYSA-N

Cite this record

CBID:8432 http://www.chembase.cn/molecule-8432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-1,3-dihydro-2-benzofuran-1,3-dione
IUPAC Traditional name
4-fluoro-2-benzofuran-1,3-dione
Synonyms
3-Fluorophthalic anhydride
4-Fluoro-2-benzofuran-1,3-dione
3-Fluorophthalic anhydride 98%
3-Fluorophthalic anhydride
3-氟邻苯二甲酸酐
CAS Number
652-39-1
EC Number
211-491-8
MDL Number
MFCD00039696
Beilstein Number
1283580
PubChem SID
160971739
24870433
PubChem CID
69551

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5652856  LogD (pH = 7.4) 1.5652856 
Log P 1.5652856  Molar Refractivity 37.5814 cm3
Polarizability 13.902299 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-160°C expand Show data source
158-161 °C(lit.) expand Show data source
158-161°C expand Show data source
158-163°C expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, MOISTURE SENSITIVE expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
36/37/38-42/43 expand Show data source
Safety Statements
22-24-26-37-45 expand Show data source
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319-H335 expand Show data source
H334-H315-H319-H317-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H3FO3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC4179N external link
Useful for the synthesis & bioactivity of photoaffinity labelof the plant growth regulator 1-(3-chlorophthalimido)cyclo-hexanecarboxamide: J.Agric.Food Chem., 39,554, (1991)
Sigma Aldrich - 467707 external link
Application
Used in the preparation of substituted benzamides with potential neuroleptic activity.1
Packaging
1, 5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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