2-[4-chloro-2-(chloromethyl)phenoxy]acetic acid

• ChemBase ID: 311907
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(c(OCC(=O)O)ccc(c1)Cl)CCl
• Canonical SMILES: ClCc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C9H8Cl2O3/c10-4-6-3-7(11)1-2-8(6)14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: YEMQCPPILNZOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-2-(chloromethyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)phenoxyacetic acid
• Synonyms: [4-chloro-2-(chloromethyl)phenoxy]acetic acid

Database IDs

• CAS Number: 4286-99-1
• MDL Number: MFCD02625861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19097802
• LogD (pH = 7.4): -0.9636535
• Log P: 2.4848447
• Molar Refractivity: 53.2775 cm^3
• Polarizability: 20.873915 Å^3
• Polar Surface Area: 46.53 Å^2