1-bromo-4-(4-methoxyphenyl)benzene

• ChemBase ID: 89593
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: Brc1ccc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H11BrO/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,1H3
• InChIKey: CMYZTJCWFRFRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(4-methoxyphenyl)benzene; 1-(4-bromophenyl)-4-methoxybenzene
• IUPAC Traditional name: 1-bromo-4-(4-methoxyphenyl)benzene; 1-(4-bromophenyl)-4-methoxybenzene
• Synonyms: 4-(4-Bromophenyl)anisole; 4-Bromo-4'-methoxybiphenyl; 4-Bromo-4′-methoxybiphenyl; 4-溴-4′-甲氧基联苯

Database IDs

• CAS Number: 58743-83-2
• MDL Number: MFCD00671954
• PubChem SID: 162076466; 24873575
• PubChem CID: 4034005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2315526
• LogD (pH = 7.4): 4.2315526
• Log P: 4.2315526
• Molar Refractivity: 65.2802 cm^3
• Polarizability: 26.433983 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.); 143-145°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH3OC6H4C6H4Br

DETAILS

Sigma Aldrich - 514616

Packaging
5 g in glass bottle