1-[(benzyloxy)methyl]-4-bromobenzene

• ChemBase ID: 270038
• Molecular Formular: C14H13BrO
• Molecular Mass: 277.15642
• Monoisotopic Mass: 276.01497704
• SMILES: c1(Br)ccc(cc1)COCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)COCc1ccccc1
• InChI: InChI=1S/C14H13BrO/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9H,10-11H2
• InChIKey: ZXRUEEXLUHVBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)methyl]-4-bromobenzene
• IUPAC Traditional name: 1-[(benzyloxy)methyl]-4-bromobenzene
• Synonyms: 1-[(benzyloxy)methyl]-4-bromobenzene

Database IDs

• MDL Number: MFCD14686956
• PubChem SID: 164325948
• PubChem CID: 11254408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3422484
• LogD (pH = 7.4): 4.3422484
• Log P: 4.3422484
• Molar Refractivity: 69.8605 cm^3
• Polarizability: 26.96574 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.161

Product Information

• Purity: 95%