4-phenoxybenzoyl chloride

• ChemBase ID: 92560
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: O(c1ccc(cc1)C(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H9ClO2/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
• InChIKey: AOOZVQGGMFGGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybenzoyl chloride
• IUPAC Traditional name: 4-phenoxybenzoyl chloride
• Synonyms: 4-phenoxybenzoyl chloride; 4-Phenoxybenzoyl chloride 97%

Database IDs

• CAS Number: 1623-95-6
• MDL Number: MFCD00043966
• PubChem SID: 162079258
• PubChem CID: 74193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6644456
• LogD (pH = 7.4): 3.6644456
• Log P: 3.6644456
• Molar Refractivity: 63.4135 cm^3
• Polarizability: 24.39482 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.093

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 97%