2-(4-tert-butylphenoxy)butanoyl chloride

• ChemBase ID: 56721
• Molecular Formular: C14H19ClO2
• Molecular Mass: 254.75246
• Monoisotopic Mass: 254.10735753
• SMILES: C(=O)(C(Oc1ccc(C(C)(C)C)cc1)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H19ClO2/c1-5-12(13(15)16)17-11-8-6-10(7-9-11)14(2,3)4/h6-9,12H,5H2,1-4H3
• InChIKey: JEPKCMXXWQNEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)butanoyl chloride
• Synonyms: 2-(4-tert-Butylphenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197839
• PubChem SID: 162061484
• PubChem CID: 46779592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4632306
• LogD (pH = 7.4): 4.4632306
• Log P: 4.4632306
• Molar Refractivity: 70.1481 cm^3
• Polarizability: 27.585981 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