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7400-62-6 molecular structure
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2-(naphthalen-2-yl)-2-oxoacetaldehyde hydrate

ChemBase ID: 66231
Molecular Formular: C12H10O3
Molecular Mass: 202.206
Monoisotopic Mass: 202.06299418
SMILES and InChIs

SMILES:
C(=O)(C=O)c1cc2c(cc1)cccc2.O
Canonical SMILES:
O=CC(=O)c1ccc2c(c1)cccc2.O
InChI:
InChI=1S/C12H8O2.H2O/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11;/h1-8H;1H2
InChIKey:
VDEXQTPNFMMGEQ-UHFFFAOYSA-N

Cite this record

CBID:66231 http://www.chembase.cn/molecule-66231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(naphthalen-2-yl)-2-oxoacetaldehyde hydrate
IUPAC Traditional name
2-(naphthalen-2-yl)-2-oxoacetaldehyde hydrate
Synonyms
2-(Naphthalen-2-yl)-2-oxoacetaldehyde hydrate
2-Naphthylglyoxal hydrate
CAS Number
7400-62-6
16208-21-2
MDL Number
MFCD08272323
PubChem SID
162031970
PubChem CID
19261730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19261730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.244611  H Acceptors
H Donor LogD (pH = 5.5) 2.6100407 
LogD (pH = 7.4) 2.6100407  Log P 2.6100407 
Molar Refractivity 53.7673 cm3 Polarizability 21.671806 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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