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7434-96-0 molecular structure
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1-(1,2-dihydroacenaphthylen-3-yl)ethan-1-one

ChemBase ID: 251845
Molecular Formular: C14H12O
Molecular Mass: 196.24448
Monoisotopic Mass: 196.088815
SMILES and InChIs

SMILES:
c12c(ccc3c1c(CC2)ccc3)C(=O)C
Canonical SMILES:
CC(=O)c1ccc2c3c1CCc3ccc2
InChI:
InChI=1S/C14H12O/c1-9(15)12-7-5-10-3-2-4-11-6-8-13(12)14(10)11/h2-5,7H,6,8H2,1H3
InChIKey:
XYMJPWIZLGKEEO-UHFFFAOYSA-N

Cite this record

CBID:251845 http://www.chembase.cn/molecule-251845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,2-dihydroacenaphthylen-3-yl)ethan-1-one
IUPAC Traditional name
1-(1,2-dihydroacenaphthylen-3-yl)ethanone
Synonyms
1-(1,2-dihydroacenaphthylen-3-yl)ethanone
CAS Number
7434-96-0
MDL Number
MFCD00222370
PubChem SID
164307755
PubChem CID
4143455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23558 external link Add to cart Please log in.
Data Source Data ID
PubChem 4143455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.098957  H Acceptors
H Donor LogD (pH = 5.5) 3.083487 
LogD (pH = 7.4) 3.083487  Log P 3.083487 
Molar Refractivity 61.1912 cm3 Polarizability 24.454872 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
104 - 106°C expand Show data source
Hydrophobicity(logP)
3.209 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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