1-(bromomethyl)-4-(phenoxymethyl)benzene

• ChemBase ID: 101461
• Molecular Formular: C14H13BrO
• Molecular Mass: 277.15642
• Monoisotopic Mass: 276.01497704
• SMILES: O(Cc1ccc(cc1)CBr)c1ccccc1
• Canonical SMILES: BrCc1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C14H13BrO/c15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14/h1-9H,10-11H2
• InChIKey: CMTXXSMJSHMITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-(phenoxymethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-(phenoxymethyl)benzene
• Synonyms: 1-(bromomethyl)-4-(phenoxymethyl)benzene

Database IDs

• CAS Number: 724452-82-8
• MDL Number: MFCD09879940
• PubChem SID: 162087626
• PubChem CID: 24229703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.312785
• LogD (pH = 7.4): 4.312785
• Log P: 4.312785
• Molar Refractivity: 69.9842 cm^3
• Polarizability: 26.857727 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%