1-bromo-4-(phenoxymethyl)benzene

• ChemBase ID: 101463
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: O(Cc1ccc(Br)cc1)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C13H11BrO/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: KZVLWVAXLYUCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20600-22-0
• MDL Number: MFCD00017847
• PubChem SID: 162088217
• PubChem CID: 726149

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: 25.123013 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%