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

• ChemBase ID: 17639
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c12c(ccc(c1)OCC(=O)O)CCCC2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C12H14O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2,(H,13,14)
• InChIKey: WCKYBLCGUSVWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03145115
• PubChem SID: 160980946
• PubChem CID: 3834220

CALCULATED PROPERTIES

• Acid pKa: 3.9818532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2189002
• LogD (pH = 7.4): -0.42357388
• Log P: 2.7458122
• Molar Refractivity: 56.088 cm^3
• Polarizability: 21.688307 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.922

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%