2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid

• ChemBase ID: 18403
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c12c(OCC(=O)O)cccc1CCCC2
• Canonical SMILES: OC(=O)COc1cccc2c1CCCC2
• InChI: InChI=1S/C12H14O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6,8H2,(H,13,14)
• InChIKey: ZLTIOGLTLCOWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid
• IUPAC Traditional name: (5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid
• Synonyms: (5,6,7,8-Tetrahydro-naphthalen-1-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD06661940
• PubChem SID: 160981710
• PubChem CID: 6485777

CALCULATED PROPERTIES

• Acid pKa: 4.000893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2371879
• LogD (pH = 7.4): -0.4127454
• Log P: 2.7458122
• Molar Refractivity: 56.088 cm^3
• Polarizability: 21.689743 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false