1-(benzyloxy)-4-(2-bromoethoxy)benzene

• ChemBase ID: 43888
• Molecular Formular: C15H15BrO2
• Molecular Mass: 307.1824
• Monoisotopic Mass: 306.02554172
• SMILES: O(c1ccc(cc1)OCCBr)Cc1ccccc1
• Canonical SMILES: BrCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H15BrO2/c16-10-11-17-14-6-8-15(9-7-14)18-12-13-4-2-1-3-5-13/h1-9H,10-12H2
• InChIKey: RZVDMCGNBFASBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-(2-bromoethoxy)benzene
• IUPAC Traditional name: 1-(benzyloxy)-4-(2-bromoethoxy)benzene
• Synonyms: 1-(Benzyloxy)-4-(2-bromoethoxy)benzene; 4-(Benzyloxy)-beta-bromophenetole; 1-(Benzyloxy)-4-(2-bromoethoxy)benzene

Database IDs

• CAS Number: 3351-59-5
• MDL Number: MFCD08689757
• PubChem SID: 162048651
• PubChem CID: 10757088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2323613
• LogD (pH = 7.4): 4.2323613
• Log P: 4.2323613
• Molar Refractivity: 75.9238 cm^3
• Polarizability: 29.403751 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%