Home > Compound List > Compound details
108928-00-3 molecular structure
click picture or here to close

ethyl 2,4-difluorobenzoate

ChemBase ID: 6845
Molecular Formular: C9H8F2O2
Molecular Mass: 186.1554264
Monoisotopic Mass: 186.04923594
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)OCC)F)F
Canonical SMILES:
CCOC(=O)c1ccc(cc1F)F
InChI:
InChI=1S/C9H8F2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
InChIKey:
OPQFYGPAOVCNEQ-UHFFFAOYSA-N

Cite this record

CBID:6845 http://www.chembase.cn/molecule-6845.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,4-difluorobenzoate
IUPAC Traditional name
ethyl 2,4-difluorobenzoate
Synonyms
Ethyl 2,4-difluorobenzoate
2,4-Difluorobenzoic acid ethyl ester
Ethyl 2,4-difluorobenzoate
Ethyl 2,4-difluorobenzoate 97%
2,4-二氟苯甲酸乙酯
CAS Number
108928-00-3
MDL Number
MFCD00153149
PubChem SID
160970152
PubChem CID
2737170

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6189346  LogD (pH = 7.4) 2.6189346 
Log P 2.6189346  Molar Refractivity 43.2647 cm3
Polarizability 16.081985 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)
Boiling Point
65-67°C/15mm expand Show data source
65-67°C/15mm expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
IRRITANT, FLAMMABLE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle