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3907-15-1 molecular structure
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3-fluoro-4-methoxybenzoyl chloride

ChemBase ID: 13686
Molecular Formular: C8H6ClFO2
Molecular Mass: 188.5834432
Monoisotopic Mass: 188.00403533
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)Cl)F)OC
Canonical SMILES:
COc1ccc(cc1F)C(=O)Cl
InChI:
InChI=1S/C8H6ClFO2/c1-12-7-3-2-5(8(9)11)4-6(7)10/h2-4H,1H3
InChIKey:
LOSBAHQDKBWMBY-UHFFFAOYSA-N

Cite this record

CBID:13686 http://www.chembase.cn/molecule-13686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-methoxybenzoyl chloride
IUPAC Traditional name
3-fluoro-4-methoxybenzoyl chloride
Synonyms
3-Fluoro-4-methoxybenzoyl chloride
3-Fluoro-4-methoxybenzoyl chloride
4-(Chlorocarbonyl)-2-fluoroanisole
3-氟-4-甲氧基苯甲酰氯
CAS Number
3907-15-1
EC Number
None
MDL Number
MFCD03428589
PubChem SID
160976993
PubChem CID
2779255

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.149189  LogD (pH = 7.4) 2.149189 
Log P 2.149189  Molar Refractivity 43.8523 cm3
Polarizability 16.3971 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-71°C expand Show data source
Storage Warning
Corrosive/Store under inert gas/Moisture Sensitive expand Show data source
IRRITANT, CORROSIVE expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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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