1-(bromomethyl)-3-phenoxybenzene

• ChemBase ID: 75973
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: O(c1cccc(c1)CBr)c1ccccc1
• Canonical SMILES: BrCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H11BrO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2
• InChIKey: UJUNUASMYSTBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-phenoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-phenoxybenzene
• Synonyms: 1-(bromomethyl)-3-phenoxybenzene; 1-(Bromomethyl)-3-phenoxybenzene; 3-Phenoxybenzyl bromide; 3-(Bromomethyl)diphenyl ether

Database IDs

• CAS Number: 51632-16-7
• MDL Number: MFCD01761658
• PubChem SID: 162040891
• PubChem CID: 94544

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.24627
• LogD (pH = 7.4): 4.24627
• Log P: 4.24627
• Molar Refractivity: 65.1492 cm^3
• Polarizability: 25.084688 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-118°C/0.1mm

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive

Product Information

• Purity: 95+%; 97%; 98%