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

• ChemBase ID: 56732
• Molecular Formular: C12H14Cl2O2
• Molecular Mass: 261.14436
• Monoisotopic Mass: 260.03708505
• SMILES: c1(c(cc(OC(C(=O)Cl)CC)cc1C)C)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C12H14Cl2O2/c1-4-10(12(14)15)16-9-5-7(2)11(13)8(3)6-9/h5-6,10H,4H2,1-3H3
• InChIKey: JKCIJGYBSVRRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197850
• PubChem SID: 162061495
• PubChem CID: 13218783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.549062
• LogD (pH = 7.4): 4.549062
• Log P: 4.549062
• Molar Refractivity: 66.3694 cm^3
• Polarizability: 25.733652 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