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

• ChemBase ID: 79545
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: O=C1CC(c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)
• InChIKey: HXLJFMRZKCSTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 3-oxo-1,2-dihydroindene-1-carboxylic acid
• Synonyms: 3-oxoindane-1-carboxylic acid; 3-Oxo-1-indancarboxylic acid; 3-oxo-2,3-dihydro-1H-indene-1-carboxylic acid; 3-Oxoindan-1-carboxylic acid; 3-羰基-1-茚酸

Database IDs

• CAS Number: 29427-69-8
• MDL Number: MFCD00092224
• PubChem SID: 162044308; 24865705
• PubChem CID: 99815

CALCULATED PROPERTIES

• Acid pKa: 3.7461123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69495386
• LogD (pH = 7.4): -2.227003
• Log P: 1.0593005
• Molar Refractivity: 45.9656 cm^3
• Polarizability: 17.549986 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113 °C(lit.); 80-81°C
• Hydrophobicity(logP): 0.727

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C10H8O3

DETAILS

Sigma Aldrich - 410772

Packaging
1, 10 g in glass bottle