2-(naphthalen-2-yloxy)acetic acid sodium

• ChemBase ID: 133785
• Molecular Formular: C12H10NaO3
• Molecular Mass: 225.19577
• Monoisotopic Mass: 225.05276346
• SMILES: c1ccc2cc(ccc2c1)OCC(=O)O.[Na]
• Canonical SMILES: OC(=O)COc1ccc2c(c1)cccc2.[Na]
• InChI: InChI=1S/C12H10O3.Na/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;/h1-7H,8H2,(H,13,14)
• InChIKey: PEOAZOIGLAPKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yloxy)acetic acid sodium
• IUPAC Traditional name: NOXA sodium
• Synonyms: 2-Naphthoxyacetic acid sodium salt; 2-萘氧基乙酸 钠盐

Database IDs

• CAS Number: 10042-71-4
• EC Number: 233-130-3
• MDL Number: MFCD00069547
• PubChem SID: 24897655; 162228062
• PubChem CID: 16219741

CALCULATED PROPERTIES

• Acid pKa: 3.9985783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7721878
• LogD (pH = 7.4): -0.8768503
• Log P: 2.2830346
• Molar Refractivity: 55.056 cm^3
• Polarizability: 22.700207 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter