2-(2-chlorophenoxy)-2-methylpropanoic acid

• ChemBase ID: 25724
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(C(=O)O)(Oc1c(Cl)cccc1)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccccc1Cl)(C)C
• InChI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-6-4-3-5-7(8)11/h3-6H,1-2H3,(H,12,13)
• InChIKey: ZEQSWIRBIUYYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-chlorophenoxy)-2-methylpropanoic acid
• Synonyms: 2-(2-Chlorophenoxy)-2-methylpropanoic acid; 2-(o-Chlorophenoxy)-2-methylpropionic acid; α-(邻氯苯氧基)异丁酸; 2-(邻氯苯氧基)-2-甲基丙酸

Database IDs

• CAS Number: 17413-79-5
• MDL Number: MFCD00056708
• PubChem SID: 160989031
• PubChem CID: 205111

CALCULATED PROPERTIES

• Acid pKa: 3.3773675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78993237
• LogD (pH = 7.4): -0.50939316
• Log P: 2.8991327
• Molar Refractivity: 52.6178 cm^3
• Polarizability: 20.822258 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• RTECS: UE9454980
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves