3-oxo-2,3-dihydro-1H-indene-5-carboxylic acid

• ChemBase ID: 87236
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: O=C1CCc2ccc(cc12)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C10H8O3/c11-9-4-3-6-1-2-7(10(12)13)5-8(6)9/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: BIABIACQHKYEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydro-1H-indene-5-carboxylic acid
• IUPAC Traditional name: 3-oxo-1,2-dihydroindene-5-carboxylic acid
• Synonyms: 1-Indanone-6-carboxylic acid; 2,3-Dihydro-3-oxo-1H-indene-5-carboxylic acid; 3-Oxoindane-5-carboxylic acid; 3-Oxoindane-5-carboxylic acid; 6-Carboxy-1-indanone; 1-Indanone-6-carboxylic acid; 1-茚酮-6-甲酸; 2,3-二氢-3-氧-1H-茚-5-羧酸; 6-羧基-1-茚酮; 1-茚酮-6-羧酸

Database IDs

• CAS Number: 60031-08-5
• MDL Number: MFCD02179295
• PubChem SID: 162074352; 24884297
• PubChem CID: 12341286

CALCULATED PROPERTIES

• Acid pKa: 3.9064255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10536364
• LogD (pH = 7.4): -1.7161208
• Log P: 1.494139
• Molar Refractivity: 46.9819 cm^3
• Polarizability: 17.523008 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-260 °C; 256-260°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H8O3