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2840-44-0 molecular structure
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7-fluoro-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 67111
Molecular Formular: C10H9FO
Molecular Mass: 164.1762632
Monoisotopic Mass: 164.06374313
SMILES and InChIs

SMILES:
C1(=O)CCCc2ccc(cc12)F
Canonical SMILES:
Fc1ccc2c(c1)C(=O)CCC2
InChI:
InChI=1S/C10H9FO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
InChIKey:
UCBYBFAJSWCTLG-UHFFFAOYSA-N

Cite this record

CBID:67111 http://www.chembase.cn/molecule-67111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
7-fluoro-3,4-dihydro-2H-naphthalen-1-one
Synonyms
7-fluoro-1,2,3,4-tetrahydronaphthalen-1-one
7-Fluoro-1-tetralone
7-Fluoro-3,4-dihydronaphthalen-1(2H)-one
7-Fluoro-1-tetralone
7-Fluoro-3,4-dihydronaphthalen-1(2H)-one
7-Fluoro-1-tetralone
7-氟-3,4-二氢萘-1(2H)-酮
7-氟-1-四氢萘酮
CAS Number
2840-44-0
MDL Number
MFCD07375433
PubChem SID
162032847
PubChem CID
10374764

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.457582  H Acceptors
H Donor LogD (pH = 5.5) 2.4238267 
LogD (pH = 7.4) 2.4238267  Log P 2.4238267 
Molar Refractivity 44.5431 cm3 Polarizability 16.678608 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
56 - 58°C expand Show data source
61-66 °C expand Show data source
Hydrophobicity(logP)
2.344 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H9FO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 722251 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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