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81945-10-0 molecular structure
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4-chloro-7-hydroxy-2,3-dihydro-1H-inden-1-one

ChemBase ID: 799583
Molecular Formular: C9H7ClO2
Molecular Mass: 182.60368
Monoisotopic Mass: 182.01345714
SMILES and InChIs

SMILES:
C1C(=O)c2c(ccc(c2C1)Cl)O
Canonical SMILES:
O=C1CCc2c1c(O)ccc2Cl
InChI:
InChI=1S/C9H7ClO2/c10-6-2-4-8(12)9-5(6)1-3-7(9)11/h2,4,12H,1,3H2
InChIKey:
YVNMNVRDMWVUNR-UHFFFAOYSA-N

Cite this record

CBID:799583 http://www.chembase.cn/molecule-799583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-7-hydroxy-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
4-chloro-7-hydroxy-2,3-dihydroinden-1-one
Synonyms
4-chloro-7-hydroxy-2,3-dihydro-1H-inden-1-one
CAS Number
81945-10-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14353 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14353 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.049491  H Acceptors
H Donor LogD (pH = 5.5) 2.785821 
LogD (pH = 7.4) 2.699942  Log P 2.7870355 
Molar Refractivity 46.5114 cm3 Polarizability 17.677998 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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