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

• ChemBase ID: 56731
• Molecular Formular: C11H12Cl2O2
• Molecular Mass: 247.11778
• Monoisotopic Mass: 246.02143498
• SMILES: C(=O)(C(Oc1cc(c(cc1)Cl)C)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C11H12Cl2O2/c1-3-10(11(13)14)15-8-4-5-9(12)7(2)6-8/h4-6,10H,3H2,1-2H3
• InChIKey: IYMJEVJJIPCPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197849
• PubChem SID: 162061494
• PubChem CID: 13239461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0356402
• LogD (pH = 7.4): 4.0356402
• Log P: 4.0356402
• Molar Refractivity: 61.3282 cm^3
• Polarizability: 23.977886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false