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MFCD08234627 molecular structure
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1-oxo-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde

ChemBase ID: 35466
Molecular Formular: C11H10O2
Molecular Mass: 174.1959
Monoisotopic Mass: 174.06807956
SMILES and InChIs

SMILES:
C1(=O)c2c(CCC1C=O)cccc2
Canonical SMILES:
O=CC1CCc2c(C1=O)cccc2
InChI:
InChI=1S/C11H10O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-4,7,9H,5-6H2
InChIKey:
UGOXYXBNKXBHAB-UHFFFAOYSA-N

Cite this record

CBID:35466 http://www.chembase.cn/molecule-35466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-oxo-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
IUPAC Traditional name
1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
Synonyms
1-Oxo-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
MDL Number
MFCD08234627
PubChem SID
160998773
PubChem CID
10374913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038239 external link Add to cart Please log in.
Data Source Data ID
PubChem 10374913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.413599  H Acceptors
H Donor LogD (pH = 5.5) 1.8566619 
LogD (pH = 7.4) 1.8173482  Log P 1.8571873 
Molar Refractivity 49.693 cm3 Polarizability 18.9259 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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