1-(benzyloxy)-4-bromo-2-methylbenzene

• ChemBase ID: 283058
• Molecular Formular: C14H13BrO
• Molecular Mass: 277.15642
• Monoisotopic Mass: 276.01497704
• SMILES: c1(c(OCc2ccccc2)ccc(c1)Br)C
• Canonical SMILES: Brc1ccc(c(c1)C)OCc1ccccc1
• InChI: InChI=1S/C14H13BrO/c1-11-9-13(15)7-8-14(11)16-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: HKODXCGHSJXSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-bromo-2-methylbenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-bromo-2-methylbenzene
• Synonyms: 1-(benzyloxy)-4-bromo-2-methylbenzene

Database IDs

• MDL Number: MFCD18361005
• PubChem SID: 180668589
• PubChem CID: 22636847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8222218
• LogD (pH = 7.4): 4.8222218
• Log P: 4.8222218
• Molar Refractivity: 69.7978 cm^3
• Polarizability: 26.881855 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 5.331

Product Information

• Purity: 95%