2-(4-ethylphenoxy)butanoyl chloride

• ChemBase ID: 56719
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: C(=O)(C(Oc1ccc(cc1)CC)CC)Cl
• Canonical SMILES: CCc1ccc(cc1)OC(C(=O)Cl)CC
• InChI: InChI=1S/C12H15ClO2/c1-3-9-5-7-10(8-6-9)15-11(4-2)12(13)14/h5-8,11H,3-4H2,1-2H3
• InChIKey: VFIMOGXIYHQWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(4-ethylphenoxy)butanoyl chloride
• Synonyms: 2-(4-Ethylphenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197837
• PubChem SID: 162061482
• PubChem CID: 46779590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8761642
• LogD (pH = 7.4): 3.8761642
• Log P: 3.8761642
• Molar Refractivity: 61.1244 cm^3
• Polarizability: 23.909962 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false