2-bromo-6-methoxynaphthalene

• ChemBase ID: 68813
• Molecular Formular: C11H9BrO
• Molecular Mass: 237.09256
• Monoisotopic Mass: 235.98367691
• SMILES: c1c(ccc2cc(ccc12)OC)Br
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C11H9BrO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,1H3
• InChIKey: AYFJBMBVXWNYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methoxynaphthalene
• IUPAC Traditional name: 2-bromo-6-methoxynaphthalene
• Synonyms: 2-Bromo-6-methoxynaphthalene; 2-Methoxy-6-bromonaphthalene; 6-Methoxy-2-bromonaphthalene; NSC 3236; Naproxen Impurity N; 2-Bromo-6-methoxynaphthalene (Naproxen Impurity N); 2-Bromo-6-methoxynaphthalene; 2-溴-6-甲氧基萘

Database IDs

• CAS Number: 5111-65-9
• EC Number: 225-837-0
• MDL Number: MFCD00004062
• Beilstein Number: 2043874
• PubChem SID: 24850499; 162034543; 24851960
• PubChem CID: 78786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.573804
• LogD (pH = 7.4): 3.573804
• Log P: 3.573804
• Molar Refractivity: 56.5942 cm^3
• Polarizability: 23.007607 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 105-110°C; 105-111°C; 106-107°C; 106-109 °C; 106-109 °C(lit.)
• Boiling Point: 160-164°C/3mm; 160-164°C/3mm

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: BrC10H6OCH3

DETAILS

Sigma Aldrich - 200174

Packaging
10, 50 g in poly bottle

Toronto Research Chemicals - B684780

Naproxen Impurity N.

REFERENCES

• Markku, A., et al.: J. Pharm. Sci., 66, 433 (1977)
• Hamai, S., et al.: J. Phys. Chem., 99, 12109 (1977)
• Kearney, P., et al.: Br. Med. J., 332, 1302 (1977)
• Undergoes highly efficient, phosphine-free Suzuki coupling reactions with arylboronic acids in water, catalyzed by Pd(II) acetate in the presence of TBAB and potassium carbonate: J. Org. Chem., 62, 7170 (1997).