2,3-dihydro-1H-indene-2,2-dicarboxylic acid

• ChemBase ID: 139484
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1ccc2c(c1)CC(C2)(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1(Cc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C11H10O4/c12-9(13)11(10(14)15)5-7-3-1-2-4-8(7)6-11/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: RYGAENQWIQPFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-2,2-dicarboxylic acid
• IUPAC Traditional name: 1,3-dihydroindene-2,2-dicarboxylic acid
• Synonyms: Indan-2,2-dicarboxylic acid; 茚满-2,2-二羧酸

Database IDs

• CAS Number: 2437-08-3
• MDL Number: MFCD00085096
• PubChem SID: 162233732; 24881585
• PubChem CID: 251957

CALCULATED PROPERTIES

• Acid pKa: 2.4963946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98469853
• LogD (pH = 7.4): -2.547717
• Log P: 1.9513828
• Molar Refractivity: 51.3973 cm^3
• Polarizability: 19.891397 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-195 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10O4

DETAILS

Sigma Aldrich - 595454

Packaging
1 g in glass bottle