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104620-34-0 molecular structure
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methyl 2-oxo-2,3-dihydro-1H-indene-1-carboxylate

ChemBase ID: 142013
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
COC(=O)C1c2ccccc2CC1=O
Canonical SMILES:
COC(=O)C1C(=O)Cc2c1cccc2
InChI:
InChI=1S/C11H10O3/c1-14-11(13)10-8-5-3-2-4-7(8)6-9(10)12/h2-5,10H,6H2,1H3
InChIKey:
RWSYHHRDYRDVQL-UHFFFAOYSA-N

Cite this record

CBID:142013 http://www.chembase.cn/molecule-142013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-oxo-2,3-dihydro-1H-indene-1-carboxylate
IUPAC Traditional name
methyl 2-oxo-1,3-dihydroindene-1-carboxylate
Synonyms
Methyl 2-oxo-1-indanecarboxylate
Methyl 2-oxoindane-1-carboxylate
2-氧代茚满-1-甲酸甲酯
CAS Number
104620-34-0
MDL Number
MFCD06200715
PubChem SID
162236245
24882858
PubChem CID
10888732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10888732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.278881  H Acceptors
H Donor LogD (pH = 5.5) 1.9155477 
LogD (pH = 7.4) 1.9099213  Log P 1.6822866 
Molar Refractivity 50.6414 cm3 Polarizability 19.647476 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-70°C expand Show data source
65-69 °C(lit.) expand Show data source
Storage Warning
Moisture Sensitive 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 expand Show data source
Safety Statements
36-60 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 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637483 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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