2-(4-tert-butylphenoxy)propanoyl chloride

• ChemBase ID: 56692
• Molecular Formular: C13H17ClO2
• Molecular Mass: 240.72588
• Monoisotopic Mass: 240.09170746
• SMILES: C(=O)(C(Oc1ccc(C(C)(C)C)cc1)C)Cl
• Canonical SMILES: CC(C(=O)Cl)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H17ClO2/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3
• InChIKey: BYCKTHKLECXCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11940855
• PubChem SID: 162061455
• PubChem CID: 10444343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.940708
• LogD (pH = 7.4): 3.940708
• Log P: 3.940708
• Molar Refractivity: 65.6241 cm^3
• Polarizability: 25.746641 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