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81-53-8 molecular structure
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2-chloro-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 112221
Molecular Formular: C14H7ClO4
Molecular Mass: 274.65598
Monoisotopic Mass: 274.00328638
SMILES and InChIs

SMILES:
Oc1cc(Cl)c(O)c2c1C(=O)c1ccccc1C2=O
Canonical SMILES:
Oc1c(Cl)cc(c2c1C(=O)c1ccccc1C2=O)O
InChI:
InChI=1S/C14H7ClO4/c15-8-5-9(16)10-11(14(8)19)13(18)7-4-2-1-3-6(7)12(10)17/h1-5,16,19H
InChIKey:
UJCPMVFRZRPROL-UHFFFAOYSA-N

Cite this record

CBID:112221 http://www.chembase.cn/molecule-112221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
2-chloro-1,4-dihydroxyanthracene-9,10-dione
Synonyms
2-CHLOROQUINIZARIN
CAS Number
81-53-8
PubChem SID
162097236
PubChem CID
66482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05222968 external link Add to cart Please log in.
Data Source Data ID
PubChem 66482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.488271  H Acceptors
H Donor LogD (pH = 5.5) 4.215178 
LogD (pH = 7.4) 4.1818166  Log P 4.21562 
Molar Refractivity 69.9176 cm3 Polarizability 26.458748 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222968 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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