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316-68-7 molecular structure
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1-(4-fluoronaphthalen-1-yl)ethan-1-one

ChemBase ID: 100947
Molecular Formular: C12H9FO
Molecular Mass: 188.1976632
Monoisotopic Mass: 188.06374313
SMILES and InChIs

SMILES:
Fc1ccc(c2ccccc12)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(c2c1cccc2)F
InChI:
InChI=1S/C12H9FO/c1-8(14)9-6-7-12(13)11-5-3-2-4-10(9)11/h2-7H,1H3
InChIKey:
GAMOBQXCYKWQLT-UHFFFAOYSA-N

Cite this record

CBID:100947 http://www.chembase.cn/molecule-100947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluoronaphthalen-1-yl)ethan-1-one
IUPAC Traditional name
1-(4-fluoronaphthalen-1-yl)ethanone
Synonyms
1-(4-Fluoronaphth-1-yl)ethan-1-one
1-Acetyl-4-fluoronaphthalene
4'-Fluoro-1'-acetonaphthone 97%
4′-Fluoro-1′-acetonaphthone
4'-Fluoro-1'-acetonaphthone
1-Acetyl-4-fluoronaphthalene
4-氟-1-萘乙酮
CAS Number
316-68-7
EC Number
206-261-9
MDL Number
MFCD00134475
PubChem SID
162087082
24863561
PubChem CID
67568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.949853  H Acceptors
H Donor LogD (pH = 5.5) 2.663072 
LogD (pH = 7.4) 2.663072  Log P 2.663072 
Molar Refractivity 53.1274 cm3 Polarizability 21.230381 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)
Melting Point
33-35 °C(lit.) expand Show data source
33-35°C expand Show data source
Boiling Point
164-166°C/14mm expand Show data source
164-166°C/14mm expand Show data source
167 °C/17 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.203 expand Show data source
1.203 g/mL at 25 °C(lit.) expand Show data source
1.21 expand Show data source
Refractive Index
1.6080 expand Show data source
n20/D 1.608(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
FC10H6COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 378518 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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