1-bromo-4-fluoro-2-methoxybenzene

• ChemBase ID: 99844
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: O(c1c(ccc(c1)F)Br)C
• Canonical SMILES: COc1cc(F)ccc1Br
• InChI: InChI=1S/C7H6BrFO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,1H3
• InChIKey: KGYXKRGMSUHYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-methoxybenzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-methoxybenzene
• Synonyms: 1-Bromo-4-fluoro-2-methoxybenzene; 2-Bromo-5-fluoroanisole 98+%; 1-bromo-4-fluoro-2-methoxybenzene; 2-Bromo-5-fluoroanisole; 2-Bromo-5-fluoroanisole; 1-溴-4-氟-2-甲氧基苯; 2-溴-5-氟苯甲醚

Database IDs

• CAS Number: 450-88-4
• MDL Number: MFCD04973752
• PubChem SID: 162086091
• PubChem CID: 7018043

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: 15.514113 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-145 °C/760 mmHg; 143-145°C; 143-145°C
• Flash Point: 194 °F; 90 °C; 90°C; 90°C(194°F)
• Density: 1.598; 1.5983 g/mL at 25 °C; 1.599
• Refractive Index: 1.542; 1.5460; n20/D 1.542
• Hydrophobicity(logP): 3.026

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C7H6BrFO

DETAILS

Sigma Aldrich - 682543

Packaging
5 g in glass bottle