2-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 128990
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: O=C1c2ccccc2C(=O)C1C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3
• InChIKey: RZKYEQDPDZUERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: pindone
• Synonyms: 2-Pivaloyl-1,3-indandione; Pindone; 1,3-Dioxo-2-pivaloylindan; 2-Trimethylacetyl-1,3-indandione; Pindone; Pindone; 2-Pivaloyl-1,3-indandione; 1,3-二氧代-2-特戊酰; 2-三甲基乙酰基-1,3-茚满二酮; 2-特戊酰-1,3-茚满二酮; 杀鼠酮; 杀鼠酮; 2-特戊酰-1,3-茚满二酮

Database IDs

• CAS Number: 83-26-1
• EC Number: 201-462-8
• MDL Number: MFCD00021230
• Beilstein Number: 2051258
• PubChem SID: 24869143; 24899309; 162223292
• PubChem CID: 6732
• Chemspider ID: 6476
• KEGG ID: C19141
• Wikipedia Title: Pindone

CALCULATED PROPERTIES

• Acid pKa: 2.8676786
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0793539
• LogD (pH = 7.4): 0.9703531
• Log P: 3.0679557
• Molar Refractivity: 64.1092 cm^3
• Polarizability: 24.509745 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NK6300000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-48/25-50/53
• Safety Statements: 37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H372-H410
• GHS Precautionary statements: P273-P301 + P310-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C14H14O3

DETAILS

Sigma Aldrich - 45625

Legal Information
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