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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 104620-34-0
• MDL Number: MFCD06200715
• PubChem SID: 162236245; 24882858
• PubChem CID: 10888732

CALCULATED PROPERTIES

• Acid pKa: 9.278881
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9155477
• LogD (pH = 7.4): 1.9099213
• Log P: 1.6822866
• Molar Refractivity: 50.6414 cm^3
• Polarizability: 19.647476 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-70°C; 65-69 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10O3

DETAILS

Sigma Aldrich - 637483

Packaging
5, 25 g in glass bottle