2-methyl-2-(4-methylphenoxy)propanoyl chloride

• ChemBase ID: 56744
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(C(=O)Cl)(Oc1ccc(cc1)C)(C)C
• Canonical SMILES: ClC(=O)C(Oc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C11H13ClO2/c1-8-4-6-9(7-5-8)14-11(2,3)10(12)13/h4-7H,1-3H3
• InChIKey: NNHUHOBNVSNTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-methylphenoxy)propanoyl chloride
• IUPAC Traditional name: 2-methyl-2-(4-methylphenoxy)propanoyl chloride
• Synonyms: 2-Methyl-2-(4-methylphenoxy)propanoyl chloride

Database IDs

• CAS Number: 116762-24-4
• MDL Number: MFCD11916250
• PubChem SID: 162061507
• PubChem CID: 13978221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.341839
• LogD (pH = 7.4): 3.341839
• Log P: 3.341839
• Molar Refractivity: 56.7127 cm^3
• Polarizability: 22.073833 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