1-(bromomethyl)-3-(phenoxymethyl)benzene

• ChemBase ID: 101451
• Molecular Formular: C14H13BrO
• Molecular Mass: 277.15642
• Monoisotopic Mass: 276.01497704
• SMILES: O(Cc1cc(CBr)ccc1)c1ccccc1
• Canonical SMILES: BrCc1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C14H13BrO/c15-10-12-5-4-6-13(9-12)11-16-14-7-2-1-3-8-14/h1-9H,10-11H2
• InChIKey: UONABZUHSAKZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(phenoxymethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(phenoxymethyl)benzene
• Synonyms: 1-(bromomethyl)-3-(phenoxymethyl)benzene

Database IDs

• CAS Number: 910037-23-9
• MDL Number: MFCD09025915
• PubChem SID: 162087969
• PubChem CID: 18525914

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%