Home > Compound List > Compound details
83882-67-1 molecular structure
click picture or here to close

1-[4-(difluoromethoxy)phenyl]ethan-1-one

ChemBase ID: 95063
Molecular Formular: C9H8F2O2
Molecular Mass: 186.1554264
Monoisotopic Mass: 186.04923594
SMILES and InChIs

SMILES:
O(c1ccc(cc1)C(=O)C)C(F)F
Canonical SMILES:
FC(Oc1ccc(cc1)C(=O)C)F
InChI:
InChI=1S/C9H8F2O2/c1-6(12)7-2-4-8(5-3-7)13-9(10)11/h2-5,9H,1H3
InChIKey:
GIGWRVLNOYPOIT-UHFFFAOYSA-N

Cite this record

CBID:95063 http://www.chembase.cn/molecule-95063.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(difluoromethoxy)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(difluoromethoxy)phenyl]ethanone
Synonyms
4'-(Difluoromethoxy)acetophenone 98%
4'-(Difluoromethoxy)acetophenone
1-(4-Difluoromethoxy-phenyl)-ethanone
CAS Number
83882-67-1
MDL Number
MFCD00042250
PubChem SID
162081714
PubChem CID
737356

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.209053  H Acceptors
H Donor LogD (pH = 5.5) 2.2999804 
LogD (pH = 7.4) 2.2999804  Log P 2.2999804 
Molar Refractivity 42.9329 cm3 Polarizability 16.134737 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
56 - 58°C expand Show data source
Boiling Point
70-72°C/0.5mm expand Show data source
Hydrophobicity(logP)
2.247 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% 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