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

• ChemBase ID: 17668
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12c(ccc(c1)CC(=O)O)CCCC2
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C12H14O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h5-7H,1-4,8H2,(H,13,14)
• InChIKey: ALYBIMJZZHULRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13052-99-8
• MDL Number: MFCD00266138
• PubChem SID: 160980975
• PubChem CID: 228527

CALCULATED PROPERTIES

• Acid pKa: 4.708876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2078
• LogD (pH = 7.4): 0.43008298
• Log P: 3.0632484
• Molar Refractivity: 54.8478 cm^3
• Polarizability: 20.997372 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.986

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%