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101969-75-9 molecular structure
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4-(2-fluorobenzoyl)phenol

ChemBase ID: 93733
Molecular Formular: C13H9FO2
Molecular Mass: 216.2077632
Monoisotopic Mass: 216.05865775
SMILES and InChIs

SMILES:
Oc1ccc(cc1)C(=O)c1ccccc1F
Canonical SMILES:
Oc1ccc(cc1)C(=O)c1ccccc1F
InChI:
InChI=1S/C13H9FO2/c14-12-4-2-1-3-11(12)13(16)9-5-7-10(15)8-6-9/h1-8,15H
InChIKey:
FHFDJJWFCDGBEM-UHFFFAOYSA-N

Cite this record

CBID:93733 http://www.chembase.cn/molecule-93733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-fluorobenzoyl)phenol
IUPAC Traditional name
4-(2-fluorobenzoyl)phenol
Synonyms
2-Fluoro-4'-hydroxybenzophenone
4-(2-Fluorobenzoyl)phenol
2-Fluoro-4'-hydroxybenzophenone
2-氟-4'-羟基苯甲苯酮
CAS Number
101969-75-9
EC Number
000-000-0
MDL Number
MFCD01075694
PubChem SID
162080399
PubChem CID
2783235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7979407  H Acceptors
H Donor LogD (pH = 5.5) 3.2695684 
LogD (pH = 7.4) 3.1267529  Log P 3.2717354 
Molar Refractivity 58.8308 cm3 Polarizability 22.236475 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-118°C expand Show data source
115-118°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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