2-(4-phenylphenoxy)butanoyl chloride

• ChemBase ID: 56733
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: C(=O)(C(Oc1ccc(c2ccccc2)cc1)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H15ClO2/c1-2-15(16(17)18)19-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3
• InChIKey: DPIJNYBOYLZOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(4-phenylphenoxy)butanoyl chloride
• Synonyms: 2-(Biphenyl-4-yloxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197851
• PubChem SID: 162061496
• PubChem CID: 46779599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5653996
• LogD (pH = 7.4): 4.5653996
• Log P: 4.5653996
• Molar Refractivity: 76.6184 cm^3
• Polarizability: 31.2543 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