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

• ChemBase ID: 56746
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: C(C(=O)Cl)(Oc1cc(cc(c1)C)C)(C)C
• Canonical SMILES: ClC(=O)C(Oc1cc(C)cc(c1)C)(C)C
• InChI: InChI=1S/C12H15ClO2/c1-8-5-9(2)7-10(6-8)15-12(3,4)11(13)14/h5-7H,1-4H3
• InChIKey: KTZYBQFUJLPFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11940090
• PubChem SID: 162061509
• PubChem CID: 13156236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8552604
• LogD (pH = 7.4): 3.8552604
• Log P: 3.8552604
• Molar Refractivity: 61.7539 cm^3
• Polarizability: 23.835798 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