2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropanoyl chloride

• ChemBase ID: 56764
• Molecular Formular: C12H14Cl2O2
• Molecular Mass: 261.14436
• Monoisotopic Mass: 260.03708505
• SMILES: C(C(=O)Cl)(Oc1cc(c(c(c1)C)Cl)C)(C)C
• Canonical SMILES: ClC(=O)C(Oc1cc(C)c(c(c1)C)Cl)(C)C
• InChI: InChI=1S/C12H14Cl2O2/c1-7-5-9(6-8(2)10(7)13)16-12(3,4)11(14)15/h5-6H,1-4H3
• InChIKey: PAESUTRXEQZHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropanoyl chloride
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropanoyl chloride
• Synonyms: 2-(4-Chloro-3,5-dimethylphenoxy)-2-methylpropanoyl chloride

Database IDs

• MDL Number: MFCD12197864
• PubChem SID: 162061527
• PubChem CID: 46779617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4593053
• LogD (pH = 7.4): 4.4593053
• Log P: 4.4593053
• Molar Refractivity: 66.5587 cm^3
• Polarizability: 25.733828 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