2-[(2-chlorophenyl)methoxy]acetic acid

• ChemBase ID: 259940
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(=O)(O)COCc1c(Cl)cccc1
• Canonical SMILES: OC(=O)COCc1ccccc1Cl
• InChI: InChI=1S/C9H9ClO3/c10-8-4-2-1-3-7(8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: ZWGATQDJKOQNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methoxy]acetic acid
• IUPAC Traditional name: [(2-chlorophenyl)methoxy]acetic acid
• Synonyms: 2-[(2-chlorophenyl)methoxy]acetic acid

Database IDs

• MDL Number: MFCD09937627
• PubChem SID: 164315850
• PubChem CID: 21905616

CALCULATED PROPERTIES

• Acid pKa: 3.4614732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09763105
• LogD (pH = 7.4): -1.455487
• Log P: 1.9310505
• Molar Refractivity: 48.5145 cm^3
• Polarizability: 18.99164 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%