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2348-82-5 molecular structure
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2-methoxy-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 149944
Molecular Formular: C11H8O3
Molecular Mass: 188.17942
Monoisotopic Mass: 188.04734412
SMILES and InChIs

SMILES:
COC1=CC(=O)c2ccccc2C1=O
Canonical SMILES:
COC1=CC(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
InChIKey:
OBGBGHKYJAOXRR-UHFFFAOYSA-N

Cite this record

CBID:149944 http://www.chembase.cn/molecule-149944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
2-methoxy-1,4-naphthoquinone
Synonyms
2-Methoxy-1,4-naphthoquinone
2-甲氧基-1,4-萘醌
CAS Number
2348-82-5
MDL Number
MFCD00019539
PubChem SID
24851367
162244106
PubChem CID
16871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
189162 external link Add to cart Please log in.
Data Source Data ID
PubChem 16871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.190685  H Acceptors
H Donor LogD (pH = 5.5) 1.0884876 
LogD (pH = 7.4) 1.0884811  Log P 1.0884876 
Molar Refractivity 52.9018 cm3 Polarizability 19.366962 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184-187 °C(lit.) expand Show data source
RTECS
QL8960000 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
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C11H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 189162 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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