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448193-94-0 molecular structure
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5,7-dichloro-2,3-dihydro-1H-inden-1-one

ChemBase ID: 141147
Molecular Formular: C9H6Cl2O
Molecular Mass: 201.04934
Monoisotopic Mass: 199.97957017
SMILES and InChIs

SMILES:
c1c(cc(c2c1CCC2=O)Cl)Cl
Canonical SMILES:
Clc1cc(Cl)c2c(c1)CCC2=O
InChI:
InChI=1S/C9H6Cl2O/c10-6-3-5-1-2-8(12)9(5)7(11)4-6/h3-4H,1-2H2
InChIKey:
TWNXYJNWNZZECV-UHFFFAOYSA-N

Cite this record

CBID:141147 http://www.chembase.cn/molecule-141147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dichloro-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
5,7-dichloro-2,3-dihydroinden-1-one
Synonyms
5,7-dichloro-2,3-dihydro-1H-inden-1-one
5,7-Dichloro-2,3-dihydroinden-1-one
5,7-Dichloro-1-indanone
5,7-二氯-2,3-二氢茚醇-1-酮
5,7-二氯-1-茚满酮
5,7-二氯-1-茚酮
CAS Number
448193-94-0
MDL Number
MFCD09908160
PubChem SID
162235382
PubChem CID
22292346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22292346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.449287  H Acceptors
H Donor LogD (pH = 5.5) 3.0446453 
LogD (pH = 7.4) 3.0446453  Log P 3.0446453 
Molar Refractivity 49.3353 cm3 Polarizability 18.975233 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
102-106 °C expand Show data source
98°C expand Show data source
Hydrophobicity(logP)
3.244 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36-52/53 expand Show data source
Safety Statements
26-36-60-61 expand Show data source
26-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H319-H402-H412 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H6Cl2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692107 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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