4-oxo-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 51284
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12C(C(=O)O)CCC(=O)c1cccc2
• Canonical SMILES: OC(=O)C1CCC(=O)c2c1cccc2
• InChI: InChI=1S/C11H10O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-4,9H,5-6H2,(H,13,14)
• InChIKey: KTWAOLHYZNAOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylic acid
• Synonyms: 4-Oxo-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 3123-46-4
• MDL Number: MFCD00177946
• PubChem SID: 162056047
• PubChem CID: 253249

CALCULATED PROPERTIES

• Acid pKa: 3.879568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.121525586
• LogD (pH = 7.4): -1.7201581
• Log P: 1.5038692
• Molar Refractivity: 50.5666 cm^3
• Polarizability: 19.383062 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%