2-(4-chloro-2-methoxyphenoxy)acetic acid

• ChemBase ID: 53024
• Molecular Formular: C9H9ClO4
• Molecular Mass: 216.61836
• Monoisotopic Mass: 216.01893645
• SMILES: c1(c(cc(cc1)Cl)OC)OCC(=O)O
• Canonical SMILES: COc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C9H9ClO4/c1-13-8-4-6(10)2-3-7(8)14-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: PVUWZUAZEYECBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-methoxyphenoxyacetic acid
• Synonyms: 2-(4-Chloro-2-methoxyphenoxy)acetic acid

Database IDs

• CAS Number: 56913-08-7
• MDL Number: MFCD00093961
• PubChem SID: 162057787
• PubChem CID: 11658584

CALCULATED PROPERTIES

• Acid pKa: 3.0736172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6551063
• LogD (pH = 7.4): -1.7252415
• Log P: 1.7399312
• Molar Refractivity: 49.8738 cm^3
• Polarizability: 19.711573 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%