1-(benzyloxy)-3-(bromomethyl)benzene

• ChemBase ID: 68614
• Molecular Formular: C14H13BrO
• Molecular Mass: 277.15642
• Monoisotopic Mass: 276.01497704
• SMILES: c1(cc(ccc1)CBr)OCc1ccccc1
• Canonical SMILES: BrCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H13BrO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2
• InChIKey: ITJWNXBZSFIJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-(bromomethyl)benzene
• IUPAC Traditional name: 1-(benzyloxy)-3-(bromomethyl)benzene
• Synonyms: 1-(Benzyloxy)-3-(bromomethyl)benzene; 3-BENZYLOXYBENZYL BROMIDE

Database IDs

• CAS Number: 1700-31-8
• MDL Number: MFCD01318307
• PubChem SID: 162034344
• PubChem CID: 1502047

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: 26.857763 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 4.611

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%