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15115-59-0 molecular structure
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4-chloro-2,3-dihydro-1H-inden-1-one

ChemBase ID: 63476
Molecular Formular: C9H7ClO
Molecular Mass: 166.60428
Monoisotopic Mass: 166.01854252
SMILES and InChIs

SMILES:
c1cc2C(=O)CCc2c(Cl)c1
Canonical SMILES:
O=C1CCc2c1cccc2Cl
InChI:
InChI=1S/C9H7ClO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5H2
InChIKey:
MYCZDIIPHIGLCH-UHFFFAOYSA-N

Cite this record

CBID:63476 http://www.chembase.cn/molecule-63476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
4-chloro-2,3-dihydroinden-1-one
Synonyms
4-Chloroindan-1-one
4-chloro-2,3-dihydro-1H-inden-1-one
4-Chloro-2,3-dihydroinden-1-one
4-CHLORO-INDAN-1-ONE
4-CHLORO-1-INDANONE
CAS Number
15115-59-0
MDL Number
MFCD08544408
PubChem SID
162029215
PubChem CID
11332681

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.641603  H Acceptors
H Donor LogD (pH = 5.5) 2.4406006 
LogD (pH = 7.4) 2.4406006  Log P 2.4406006 
Molar Refractivity 44.5305 cm3 Polarizability 17.043926 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84 - 86°C expand Show data source
Hydrophobicity(logP)
2.505 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
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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