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117-78-2 molecular structure
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9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

ChemBase ID: 91807
Molecular Formular: C15H8O4
Molecular Mass: 252.22162
Monoisotopic Mass: 252.04225874
SMILES and InChIs

SMILES:
OC(=O)c1cc2c(cc1)C(=O)c1ccccc1C2=O
Canonical SMILES:
O=C1c2cc(ccc2C(=O)c2c1cccc2)C(=O)O
InChI:
InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)
InChIKey:
ASDLSKCKYGVMAI-UHFFFAOYSA-N

Cite this record

CBID:91807 http://www.chembase.cn/molecule-91807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
IUPAC Traditional name
9,10-dioxoanthracene-2-carboxylic acid
Synonyms
Anthraquinone-2-carboxylic acid
9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
9,10-Dihydro-9,10-dioxoanthracene-2-carboxylic acid
9,10-Dihydro-9,10-dioxo-2-anthracenecarboxylic acid
Anthraquinone-2-carboxylic acid
恩昆羧酸
蒽醌-2-羧酸
CAS Number
117-78-2
EC Number
204-207-9
MDL Number
MFCD00001231
PubChem SID
162078505
24855233
PubChem CID
67030

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.604387  H Acceptors
H Donor LogD (pH = 5.5) 0.6851633 
LogD (pH = 7.4) -0.7652146  Log P 2.576289 
Molar Refractivity 68.4072 cm3 Polarizability 25.63768 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
287-289 °C(lit.) expand Show data source
287-289°C expand Show data source
287-289°C expand Show data source
Partition Coefficient
2.678 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C15H8O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 252727 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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