2-(2,4-dimethylphenoxy)acetyl chloride

• ChemBase ID: 56792
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(c(OCC(=O)Cl)ccc(c1)C)C
• Canonical SMILES: ClC(=O)COc1ccc(cc1C)C
• InChI: InChI=1S/C10H11ClO2/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3
• InChIKey: XJEVVWZVAMVWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenoxy)acetyl chloride
• IUPAC Traditional name: 2-(2,4-dimethylphenoxy)acetyl chloride
• Synonyms: (2,4-Dimethylphenoxy)acetyl chloride

Database IDs

• CAS Number: 15516-45-7
• MDL Number: MFCD03208983
• PubChem SID: 162061555
• PubChem CID: 20492662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8537302
• LogD (pH = 7.4): 2.8537302
• Log P: 2.8537302
• Molar Refractivity: 52.5467 cm^3
• Polarizability: 20.164022 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