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MFCD12782093 molecular structure
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1-(3-fluorophenyl)-4-methoxybutan-2-one

ChemBase ID: 270577
Molecular Formular: C11H13FO2
Molecular Mass: 196.2181232
Monoisotopic Mass: 196.08995788
SMILES and InChIs

SMILES:
C(=O)(Cc1cc(F)ccc1)CCOC
Canonical SMILES:
COCCC(=O)Cc1cccc(c1)F
InChI:
InChI=1S/C11H13FO2/c1-14-6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8H2,1H3
InChIKey:
HXUOMIWYIWRVPC-UHFFFAOYSA-N

Cite this record

CBID:270577 http://www.chembase.cn/molecule-270577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-fluorophenyl)-4-methoxybutan-2-one
IUPAC Traditional name
1-(3-fluorophenyl)-4-methoxybutan-2-one
Synonyms
1-(3-fluorophenyl)-4-methoxybutan-2-one
MDL Number
MFCD12782093
PubChem SID
164326487
PubChem CID
50989299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69538 external link Add to cart Please log in.
Data Source Data ID
PubChem 50989299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.609474  H Acceptors
H Donor LogD (pH = 5.5) 2.1462128 
LogD (pH = 7.4) 2.1462128  Log P 2.1462128 
Molar Refractivity 52.2859 cm3 Polarizability 19.972937 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.764 expand Show data source
Purity
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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