2-bromo-1-(2-phenoxyphenyl)ethan-1-one

• ChemBase ID: 92567
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: O(c1ccccc1)c1ccccc1C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C14H11BrO2/c15-10-13(16)12-8-4-5-9-14(12)17-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: UWRDQDVDGPRCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-phenoxyphenyl)ethanone
• Synonyms: 2-bromo-1-(2-phenoxyphenyl)ethanone; 2-(Phenoxy)phenacyl bromide; 2-(Bromoacetyl)diphenyl ether; 2-Bromo-1-(2-phenoxyphenyl)ethan-1-one 95%

Database IDs

• CAS Number: 94402-42-3
• MDL Number: MFCD08435906
• PubChem SID: 162079265
• PubChem CID: 13074046

CALCULATED PROPERTIES

• Acid pKa: 14.928261
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7540195
• LogD (pH = 7.4): 3.7540195
• Log P: 3.7540195
• Molar Refractivity: 70.4383 cm^3
• Polarizability: 27.025166 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 95%