1-bromo-4-methoxybenzene

• ChemBase ID: 70412
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1(ccc(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1)Br
• InChI: InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: QJPJQTDYNZXKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methoxybenzene
• IUPAC Traditional name: bromoanisole
• Synonyms: 1-Bromo-4-methoxybenzene; 4-Methoxybromobenzene; 4-Bromoanisole; 1-Bromo-4-methoxybenzene; 4-Bromoanisole; Bromoanisole; 1-溴-4-甲氧基苯; 4-溴苯甲醚

Database IDs

• CAS Number: 104-92-7
• EC Number: 203-252-1
• MDL Number: MFCD00000097
• Beilstein Number: 1237590
• Merck Index: 141427
• PubChem SID: 24891850; 162036131
• PubChem CID: 7730
• Chemspider ID: 13881571
• Wikipedia Title: Bromoanisole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5843272
• LogD (pH = 7.4): 2.5843272
• Log P: 2.5843272
• Molar Refractivity: 40.144 cm^3
• Polarizability: 15.651675 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10°C; 10-13°C; 12°C; 9-10 °C(lit.)
• Boiling Point: 223 °C(lit.); 223°C; 98-99°C/10mm; 98-99°C/10mm
• Flash Point: 208.4 °F; 94°C(201°F); 98 °C; 98°C
• Density: 1.49 g/ml; 1.494; 1.494 g/mL at 25 °C(lit.)
• Refractive Index: 1.5640; n20/D 1.564(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: BZ8501000
• German water hazard class: 2
• TSCA Listed: false; 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥99.0%; 95+%; 98%; 99%
• Linear Formula: BrC6H4OCH3

DETAILS

MP Biomedicals - 02199556

Pale colored yellow liquid.
E.C. number: 203-252-1

Sigma Aldrich - B56501

Packaging
50, 100, 500 g in glass bottle

REFERENCES

• For formation of the Grignard, conversion to the stannane and Stille coupling with an aryl triflate, catalyzed by trans-Dichlorobis(triphenylphosphine)palladium(II), 10491, see: Org. Synth. Coll., 9, 553 (1998).
• Nucleophilic displacement of Br can be effected with Na alkoxides in NMP in the presence of CuBr: Tetrahedron, 48, 3633 (1992).