2-bromo-4-fluoro-1-methoxybenzene

• ChemBase ID: 6864
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: O(c1ccc(cc1Br)F)C
• Canonical SMILES: COc1ccc(cc1Br)F
• InChI: InChI=1S/C7H6BrFO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3
• InChIKey: JIQXVIJARQLCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-methoxybenzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-methoxybenzene
• Synonyms: 2-bromo-4-fluoro-1-methoxybenzene; 2-Bromo-4-fluoroanisole; 2-Bromo-4-fluoroanisole; 2-Bromo-4-fluoro-1-methoxybenzene; 2-Bromo-4-fluoroanisole 97%; 2-溴-4-氟苯甲醚

Database IDs

• CAS Number: 452-08-4
• EC Number: 000-000-0
• MDL Number: MFCD00012014
• Beilstein Number: 2358880
• PubChem SID: 24858699; 160970171
• PubChem CID: 136292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.727029
• LogD (pH = 7.4): 2.727029
• Log P: 2.727029
• Molar Refractivity: 40.3604 cm^3
• Polarizability: 15.514147 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-89°C/7mm; 88-89°C/1mm; 89 °C/1 mmHg(lit.); 89°C/1mm
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.581; 1.581 g/mL at 25 °C(lit.)
• Refractive Index: 1.545; 1.5450; n20/D 1.545(lit.)
• Hydrophobicity(logP): 2.99

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: 95%; 96%; 97%; 98%
• Linear Formula: BrC6H3(F)OCH3

DETAILS

Sigma Aldrich - 308919

Packaging
5, 25, 100 g in glass bottle