2-(2-chloro-5-methylphenoxy)-2-methylpropanoic acid

• ChemBase ID: 25713
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(Oc1c(ccc(c1)C)Cl)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Oc1cc(C)ccc1Cl)(C)C
• InChI: InChI=1S/C11H13ClO3/c1-7-4-5-8(12)9(6-7)15-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)
• InChIKey: DDAAEZNXAGEDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-methylphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-chloro-5-methylphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(2-Chloro-5-methylphenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 588692-86-8
• MDL Number: MFCD03422264
• PubChem SID: 160989020
• PubChem CID: 1531517

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5415425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4608519
• LogD (pH = 7.4): 0.049996126
• Log P: 3.412554
• Molar Refractivity: 57.659 cm^3
• Polarizability: 22.57442 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false