4-(2-phenylethoxy)benzoyl chloride

• ChemBase ID: 56986
• Molecular Formular: C15H13ClO2
• Molecular Mass: 260.71552
• Monoisotopic Mass: 260.06040734
• SMILES: c1(ccc(cc1)C(=O)Cl)OCCc1ccccc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C15H13ClO2/c16-15(17)13-6-8-14(9-7-13)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2
• InChIKey: KLLLZNAMDISNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethoxy)benzoyl chloride
• IUPAC Traditional name: 4-(2-phenylethoxy)benzoyl chloride
• Synonyms: 4-(2-Phenylethoxy)benzoyl chloride

Database IDs

• MDL Number: MFCD12198033
• PubChem SID: 162061749
• PubChem CID: 46779781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0196214
• LogD (pH = 7.4): 4.0196214
• Log P: 4.0196214
• Molar Refractivity: 73.0035 cm^3
• Polarizability: 27.942469 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