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369-32-4 molecular structure
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1-(4-fluoro-3-methylphenyl)ethan-1-one

ChemBase ID: 70086
Molecular Formular: C9H9FO
Molecular Mass: 152.1655632
Monoisotopic Mass: 152.06374313
SMILES and InChIs

SMILES:
C(=O)(C)c1cc(c(cc1)F)C
Canonical SMILES:
CC(=O)c1ccc(c(c1)C)F
InChI:
InChI=1S/C9H9FO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
InChIKey:
SMSVMBMJEYTUOZ-UHFFFAOYSA-N

Cite this record

CBID:70086 http://www.chembase.cn/molecule-70086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluoro-3-methylphenyl)ethan-1-one
IUPAC Traditional name
1-(4-fluoro-3-methylphenyl)ethanone
Synonyms
1-(4-Fluoro-3-methylphenyl)ethanone
1-(4-fluoro-3-methylphenyl)ethan-1-one
4'-Fluoro-3'-methylacetophenone
4-Fluoro-3-Methylacetophenone
4'-氟-3'-甲基苯乙酮, JRD
CAS Number
369-32-4
MDL Number
MFCD04972879
PubChem SID
162035811
PubChem CID
289328

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.181206  H Acceptors
H Donor LogD (pH = 5.5) 2.1870167 
LogD (pH = 7.4) 2.1870167  Log P 2.1870167 
Molar Refractivity 41.7184 cm3 Polarizability 15.4916 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5128 expand Show data source
Hydrophobicity(logP)
2.299 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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