1-bromo-3-(phenoxymethyl)benzene

• ChemBase ID: 101453
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: O(Cc1cc(Br)ccc1)c1ccccc1
• Canonical SMILES: Brc1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C13H11BrO/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9H,10H2
• InChIKey: ZTDWIISWPAVUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20600-29-7
• MDL Number: MFCD07782514
• PubChem SID: 162086778
• PubChem CID: 18525915

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3088
• LogD (pH = 7.4): 4.3088
• Log P: 4.3088
• Molar Refractivity: 64.7566 cm^3
• Polarizability: 25.12304 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.692

Product Information

• Purity: 95%; 97%