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369-25-5 molecular structure
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methyl 3,4-difluorobenzoate

ChemBase ID: 7442
Molecular Formular: C8H6F2O2
Molecular Mass: 172.1288464
Monoisotopic Mass: 172.03358587
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)F)F)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)F)F
InChI:
InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChIKey:
DWRVHDWKWKFSAI-UHFFFAOYSA-N

Cite this record

CBID:7442 http://www.chembase.cn/molecule-7442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,4-difluorobenzoate
IUPAC Traditional name
methyl 3,4-difluorobenzoate
Synonyms
3,4-Difluorobenzoic acid methyl ester
methyl 3,4-difluorobenzenecarboxylate
Methyl 3,4-difluorobenzoate
Methyl 3,4-difluorobenzoate 97%
Methyl 3,4-difluorobenzoate
3,4-二氟苯甲酸甲酯
CAS Number
369-25-5
MDL Number
MFCD00276597
PubChem SID
160970749
24881531
PubChem CID
2775358

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2621267  LogD (pH = 7.4) 2.2621267 
Log P 2.2621267  Molar Refractivity 38.5161 cm3
Polarizability 14.276044 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
23-27 °C(lit.) expand Show data source
23-27°C expand Show data source
25 - 27 °C expand Show data source
Boiling Point
87-89°C/15mm expand Show data source
87-89°C/15mm expand Show data source
88°C/15mm expand Show data source
Storage Warning
Harmful/Irritant/Corrosive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-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, Faceshields, Gloves expand Show data source
Purity
> 95% expand Show data source
97% expand Show data source
Linear Formula
F2C6H3CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 594717 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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