1-(bromomethyl)-2-(phenoxymethyl)benzene

• ChemBase ID: 92194
• Molecular Formular: C14H13BrO
• Molecular Mass: 277.15642
• Monoisotopic Mass: 276.01497704
• SMILES: BrCc1ccccc1COc1ccccc1
• Canonical SMILES: BrCc1ccccc1COc1ccccc1
• InChI: InChI=1S/C14H13BrO/c15-10-12-6-4-5-7-13(12)11-16-14-8-2-1-3-9-14/h1-9H,10-11H2
• InChIKey: ZFUVUHSDHOZTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-(phenoxymethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-2-(phenoxymethyl)benzene
• Synonyms: 1-(bromomethyl)-2-(phenoxymethyl)benzene; 1-(Bromomethyl)-2-(phenoxymethyl)benzene; 2-(Phenoxymethyl)benzyl bromide 97%

Database IDs

• CAS Number: 861319-72-4
• MDL Number: MFCD08690311
• PubChem SID: 162078892
• PubChem CID: 22415642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.312785
• LogD (pH = 7.4): 4.312785
• Log P: 4.312785
• Molar Refractivity: 69.9842 cm^3
• Polarizability: 26.857735 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-59°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%