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101975-23-9 molecular structure
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1-[3-(difluoromethoxy)phenyl]ethan-1-one

ChemBase ID: 28365
Molecular Formular: C9H8F2O2
Molecular Mass: 186.1554264
Monoisotopic Mass: 186.04923594
SMILES and InChIs

SMILES:
C(Oc1cc(C(=O)C)ccc1)(F)F
Canonical SMILES:
FC(Oc1cccc(c1)C(=O)C)F
InChI:
InChI=1S/C9H8F2O2/c1-6(12)7-3-2-4-8(5-7)13-9(10)11/h2-5,9H,1H3
InChIKey:
RLBDNZCDRGGGEE-UHFFFAOYSA-N

Cite this record

CBID:28365 http://www.chembase.cn/molecule-28365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(difluoromethoxy)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-(difluoromethoxy)phenyl]ethanone
Synonyms
1-(3-(Difluoromethoxy)phenyl)ethanone
1-[3-(Difluoromethoxy)phenyl]ethanone
1-[3-(Difluoromethoxy)phenyl]ethan-1-one
3'-(Difluoromethoxy)acetophenone 98%
CAS Number
101975-23-9
MDL Number
MFCD00236220
PubChem SID
160991672
PubChem CID
2774107

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.9267845  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 16.135208 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)
Hydrophobicity(logP)
2.247 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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