2-[(4-chloronaphthalen-1-yl)oxy]acetic acid

• ChemBase ID: 249859
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: c12c(c(ccc1OCC(=O)O)Cl)cccc2
• Canonical SMILES: OC(=O)COc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C12H9ClO3/c13-10-5-6-11(16-7-12(14)15)9-4-2-1-3-8(9)10/h1-6H,7H2,(H,14,15)
• InChIKey: MNLRUNHEJYLLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloronaphthalen-1-yl)oxy]acetic acid
• IUPAC Traditional name: [(4-chloronaphthalen-1-yl)oxy]acetic acid
• Synonyms: [(4-chloro-1-naphthyl)oxy]acetic acid

Database IDs

• CAS Number: 835-08-5
• MDL Number: MFCD06823822
• PubChem SID: 164305769
• PubChem CID: 302907

CALCULATED PROPERTIES

• Acid pKa: 3.6911645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0797368
• LogD (pH = 7.4): -0.42193216
• Log P: 2.8870792
• Molar Refractivity: 59.8608 cm^3
• Polarizability: 24.568615 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.377

Product Information

• Purity: 95%