2-phenoxybenzoyl chloride

• ChemBase ID: 92498
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: O(c1ccccc1C(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C13H9ClO2/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
• InChIKey: BMGKQFRMINVVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxybenzoyl chloride
• IUPAC Traditional name: 2-phenoxybenzoyl chloride
• Synonyms: 2-phenoxybenzoyl chloride; 2-(Chlorocarbonyl)diphenyl ether; 2-Phenoxybenzoyl chloride 90%

Database IDs

• CAS Number: 40501-36-8
• MDL Number: MFCD03424711
• PubChem SID: 162079196
• PubChem CID: 11075303

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: 24.398252 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 90%