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82-23-5 molecular structure
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1-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

ChemBase ID: 228256
Molecular Formular: C15H7ClO4
Molecular Mass: 286.66668
Monoisotopic Mass: 286.00328638
SMILES and InChIs

SMILES:
c12C(=O)c3c(C(=O)c1ccc(c2Cl)C(=O)O)cccc3
Canonical SMILES:
O=C1c2ccccc2C(=O)c2c1c(Cl)c(cc2)C(=O)O
InChI:
InChI=1S/C15H7ClO4/c16-12-10(15(19)20)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,(H,19,20)
InChIKey:
ZHLRCPOFSPCJPL-UHFFFAOYSA-N

Cite this record

CBID:228256 http://www.chembase.cn/molecule-228256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
IUPAC Traditional name
1-chloro-9,10-dioxoanthracene-2-carboxylic acid
Synonyms
1-Chloro-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid
CAS Number
82-23-5
MDL Number
MFCD00429391
PubChem SID
164284166
PubChem CID
222227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00004 external link Add to cart Please log in.
Data Source Data ID
PubChem 222227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6315575  H Acceptors
H Donor LogD (pH = 5.5) 0.3970438 
LogD (pH = 7.4) -0.32478705  Log P 3.1803336 
Molar Refractivity 73.212 cm3 Polarizability 27.58396 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
Hydrophobicity(logP)
2.531 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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