sodium (1-oxo-2,3-dihydro-1H-inden-2-ylidene)methanolate

• ChemBase ID: 239170
• Molecular Formular: C10H7NaO2
• Molecular Mass: 182.15115
• Monoisotopic Mass: 182.03437375
• SMILES: C\1(=C/[O-])/C(=O)c2c(C1)cccc2.[Na+]
• Canonical SMILES: [O-]/C=C\1/Cc2c(C1=O)cccc2.[Na+]
• InChI: InChI=1S/C10H8O2.Na/c11-6-8-5-7-3-1-2-4-9(7)10(8)12;/h1-4,6,11H,5H2;/q;+1/p-1
• InChIKey: WIBQGNOSLLZCQA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1-oxo-2,3-dihydro-1H-inden-2-ylidene)methanolate
• IUPAC Traditional name: sodium (1-oxo-3H-inden-2-ylidene)methanolate
• Synonyms: sodium (1-oxo-2,3-dihydro-1H-inden-2-ylidene)methanolate

Database IDs

• MDL Number: MFCD18870123
• PubChem SID: 164295080
• PubChem CID: 71756344

CALCULATED PROPERTIES

• Acid pKa: 8.07639
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6963012
• LogD (pH = 7.4): 1.6144513
• Log P: 1.6974512
• Molar Refractivity: 56.6316 cm^3
• Polarizability: 17.112535 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.816

Product Information

• Purity: 95%