2-bromo-1,4-dimethoxybenzene

• ChemBase ID: 6583
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: COc1cc(Br)c(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C8H9BrO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
• InChIKey: DWCGNRKFLRLWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,4-dimethoxybenzene
• IUPAC Traditional name: 2-bromo-1,4-dimethoxybenzene
• Synonyms: 1-Bromo-2,5-dimethoxybenzene; 1-Bromo-2,5-dimethoxybenzene; 2,5-Dimethoxybromobenzene; 2-Bromo-1,4-dimethoxybenzene; 1-Bromo-2,5-dimethoxybenzene; 2-溴-1,4-二甲氧基苯; 1-溴-2,5-二甲氧基苯

Database IDs

• CAS Number: 25245-34-5
• EC Number: 246-756-7
• MDL Number: MFCD00008355
• Beilstein Number: 2441884
• PubChem SID: 24855234; 160969890
• PubChem CID: 91353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.426656
• LogD (pH = 7.4): 2.426656
• Log P: 2.426656
• Molar Refractivity: 46.6072 cm^3
• Polarizability: 18.220858 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131 °C/10 mmHg(lit.); 130-131°C/10mm; 130-131@10mm°C; 260-262°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.441; 1.445 g/mL at 25 °C(lit.); 1.45
• Refractive Index: 1.5700; n20/D 1.57(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: BrC6H3(OCH3)2

DETAILS

Sigma Aldrich - 252743

Packaging
5, 25 g in glass bottle