1-bromo-2-(phenoxymethyl)benzene

• ChemBase ID: 78573
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: Brc1ccccc1COc1ccccc1
• Canonical SMILES: Brc1ccccc1COc1ccccc1
• InChI: InChI=1S/C13H11BrO/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9H,10H2
• InChIKey: MUVRARONQUQSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(phenoxymethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(phenoxymethyl)benzene
• Synonyms: 1-bromo-2-(phenoxymethyl)benzene; 1-Bromo-2-(phenoxymethyl)benzene 97+%

Database IDs

• CAS Number: 94191-73-8
• MDL Number: MFCD00155071
• PubChem SID: 162043336
• PubChem CID: 13169696

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: 25.123962 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40.5-42°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%