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635-12-1 molecular structure
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1,4-dihydroanthracene-1,4-dione

ChemBase ID: 301861
Molecular Formular: C14H8O2
Molecular Mass: 208.21212
Monoisotopic Mass: 208.0524295
SMILES and InChIs

SMILES:
c1ccc2cc3c(cc2c1)C(=O)C=CC3=O
Canonical SMILES:
O=C1C=CC(=O)c2c1cc1ccccc1c2
InChI:
InChI=1S/C14H8O2/c15-13-5-6-14(16)12-8-10-4-2-1-3-9(10)7-11(12)13/h1-8H
InChIKey:
LSOTZYUVGZKSHR-UHFFFAOYSA-N

Cite this record

CBID:301861 http://www.chembase.cn/molecule-301861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dihydroanthracene-1,4-dione
IUPAC Traditional name
anthracene-1,4-dione
Synonyms
1,4-Anthraquinone
1,4-蒽醌
CAS Number
635-12-1
EC Number
211-228-7
MDL Number
MFCD00013724
Beilstein Number
1871197

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.283827  H Acceptors
H Donor LogD (pH = 5.5) 2.4837947 
LogD (pH = 7.4) 2.4837906  Log P 2.4837947 
Molar Refractivity 62.6334 cm3 Polarizability 24.375992 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 218°C dec. expand Show data source
TSCA Listed
expand Show data source
Purity
94% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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