2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl chloride

• ChemBase ID: 56763
• Molecular Formular: C11H12Cl2O2
• Molecular Mass: 247.11778
• Monoisotopic Mass: 246.02143498
• SMILES: C(C(=O)Cl)(Oc1cc(c(cc1)Cl)C)(C)C
• Canonical SMILES: ClC(=O)C(Oc1ccc(c(c1)C)Cl)(C)C
• InChI: InChI=1S/C11H12Cl2O2/c1-7-6-8(4-5-9(7)12)15-11(2,3)10(13)14/h4-6H,1-3H3
• InChIKey: KNWNDQOKXLGMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl chloride
• IUPAC Traditional name: 2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl chloride
• Synonyms: 2-(4-Chloro-3-methylphenoxy)-2-methylpropanoyl chloride

Database IDs

• MDL Number: MFCD11941215
• PubChem SID: 162061526
• PubChem CID: 46779616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9458838
• LogD (pH = 7.4): 3.9458838
• Log P: 3.9458838
• Molar Refractivity: 61.5175 cm^3
• Polarizability: 23.97806 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false