5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 15038
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1c(ccc2C(=O)CCCc12)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C11H10O3/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10/h4-6H,1-3H2,(H,13,14)
• InChIKey: QSQVJZPPZDEILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 5-oxo-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• Synonyms: 5-Oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid; 2-Carboxy-5-oxo-5,6,7,8-tetrahydronaphthalene

Database IDs

• CAS Number: 3470-46-0
• MDL Number: MFCD01763813
• PubChem SID: 160978345
• PubChem CID: 2818493

CALCULATED PROPERTIES

• Acid pKa: 3.7502115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18841374
• LogD (pH = 7.4): -1.3458343
• Log P: 1.9387076
• Molar Refractivity: 51.5829 cm^3
• Polarizability: 19.356394 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-222°C(dec); 215-222(dec.)°C

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%