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26454-53-5 molecular structure
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9H-xanthene-9-carbonyl chloride

ChemBase ID: 89651
Molecular Formular: C14H9ClO2
Molecular Mass: 244.67306
Monoisotopic Mass: 244.02910721
SMILES and InChIs

SMILES:
O1c2c(cccc2)C(c2ccccc12)C(=O)Cl
Canonical SMILES:
ClC(=O)C1c2ccccc2Oc2c1cccc2
InChI:
InChI=1S/C14H9ClO2/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H
InChIKey:
JYRSCMLJPXJTLI-UHFFFAOYSA-N

Cite this record

CBID:89651 http://www.chembase.cn/molecule-89651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-xanthene-9-carbonyl chloride
IUPAC Traditional name
9H-xanthene-9-carbonyl chloride
Synonyms
9H-Xanthene-9-carbonyl chloride 97%
CAS Number
26454-53-5
MDL Number
MFCD03424721
PubChem SID
162076514
PubChem CID
2760892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR5222 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.790199  H Acceptors
H Donor LogD (pH = 5.5) 3.3481553 
LogD (pH = 7.4) 3.3481553  Log P 3.3481553 
Molar Refractivity 66.0764 cm3 Polarizability 25.528269 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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