5-bromo-1-chloro-3-fluoro-2-methoxybenzene

• ChemBase ID: 6816
• Molecular Formular: C7H5BrClFO
• Molecular Mass: 239.4694032
• Monoisotopic Mass: 237.91963268
• SMILES: c1c(cc(c(c1F)OC)Cl)Br
• Canonical SMILES: COc1c(F)cc(cc1Cl)Br
• InChI: InChI=1S/C7H5BrClFO/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
• InChIKey: IKWHDHGNXXVBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-chloro-3-fluoro-2-methoxybenzene
• IUPAC Traditional name: 5-bromo-1-chloro-3-fluoro-2-methoxybenzene
• Synonyms: 4-Bromo-2-chloro-6-fluoroanisole; 4-Bromo-2-chloro-6-fluoroanisole; 4-溴-2-氯-6-氟苯甲醚

Database IDs

• CAS Number: 261762-34-9
• MDL Number: MFCD01631477
• PubChem SID: 160970123
• PubChem CID: 2773260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3310738
• LogD (pH = 7.4): 3.3310738
• Log P: 3.3310738
• Molar Refractivity: 45.1652 cm^3
• Polarizability: 17.530613 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5480

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%