1-(benzyloxy)-4-(3-bromopropoxy)benzene

• ChemBase ID: 43919
• Molecular Formular: C16H17BrO2
• Molecular Mass: 321.20898
• Monoisotopic Mass: 320.04119178
• SMILES: O(c1ccc(cc1)OCCCBr)Cc1ccccc1
• Canonical SMILES: BrCCCOc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H17BrO2/c17-11-4-12-18-15-7-9-16(10-8-15)19-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
• InChIKey: GZQOBERZNSEHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-(3-bromopropoxy)benzene
• IUPAC Traditional name: 1-(benzyloxy)-4-(3-bromopropoxy)benzene
• Synonyms: 1-(Benzyloxy)-4-(3-bromopropoxy)benzene

Database IDs

• CAS Number: 80199-92-4
• MDL Number: MFCD08689778
• PubChem SID: 162048682
• PubChem CID: 11110031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.292321
• LogD (pH = 7.4): 4.292321
• Log P: 4.292321
• Molar Refractivity: 80.7892 cm^3
• Polarizability: 31.233303 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C

Safety Information

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

Product Information

• Purity: >95%